Tetradecyl 3-[(4-{6-tert-butyl-7-chloro-1h-pyrazolo[1,5-b][1,2,4]triazol-2-yl}phenyl)carbamoyl]propanoate

1H-Pyrazolo[1,5-b][1,2,4]triazole, butanoic acid deriv.
Butanoic acid, 4-[[4-[7-chloro-6-(1,1-dimethylethyl)-1H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]amino]-4-oxo-, tetradecyl ester
Butanoic acid, 4-[[4-[7-chloro-6-(1,1-dimethylethyl)-3H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]amino]-4-oxo-, tetradecyl ester

Property	Value
InChI2D key string chemrof:inchi2d_key_string	NBKRRHDJXJWXGO-UHFFFAOYSA-N, NDBITMMNYHLKCV-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string	InChI=1S/C32H48ClN5O3/c1-5-6-7-8-9-10-11-12-13-14-15-16-23-41-27(40)22-21-26(39)34-25-19-17-24(18-20-25)30-35-31-28(33)29(32(2,3)4)36-38(31)37-30/h17-20H,5-16,21-23H2,1-4H3,(H,34,39)(H,35,37)
IUPAC name chemrof:IUPAC_name	Tetradecyl 3-[(4-{6-tert-butyl-7-chloro-1h-pyrazolo[1,5-b][1,2,4]triazol-2-yl}phenyl)carbamoyl]propanoate
Molecular formula chemrof:molecular_formula	C32H48ClN5O3
SMILES string chemrof:smiles_string	CCCCCCCCCCCCCCOC(=O)CCC(=O)Nc1ccc(-c2nn3nc(C(C)(C)C)c(Cl)c3[nH]2)cc1

Where else this substance is described. Collected while the pipeline resolved it — from ChEBI's cross-references, from PubChem's identifier list, and from the CAS number — so a link here is a record the merge actually read, not a search it suggests.

Resource	URL	Recorded by
CAS Common Chemistry	https://commonchemistry.cas.org/detail?cas_rn=152827-98-0	enrich_references.consensus_cas_link
chem.echa.europa.eu	https://chem.echa.europa.eu/100.101.191	enrich_references.pubchem_identifier_url
chem.echa.europa.eu	https://chem.echa.europa.eu/100.122.086	enrich_references.pubchem_identifier_url
comptox.epa.gov	https://comptox.epa.gov/dashboard/DTXSID60889010	enrich_references.pubchem_identifier_url
jglobal.jst.go.jp	http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J1.084.776A	enrich_references.pubchem_identifier_url
PubChem	https://pubchem.ncbi.nlm.nih.gov/compound/21349270	enrich_references.pubchem_compound
wikidata.org	https://www.wikidata.org/wiki/Q126604858	enrich_references.pubchem_identifier_url

Flow	Context	Source	Unit	CFs
62c748a6-4612-448c-9439-47d507bce900	Environmental → Air → Aircraft cruise height	EF 3.1	kg	4
5f737417-0159-4a84-93bf-08adf4e14756	Environmental → Air → Ground level → Urban (>1000 people/square mile)	EF 3.1	kg	4
d67622ae-5cdf-404d-bf06-b7f75dfb0ec9	Environmental → Air → Indoor	EF 3.1	kg	4
9c011b7d-23c9-4659-83b6-3a1176b7acc8	Environmental → Air → Long-term	EF 3.1	kg	0
1593e721-b9b6-46b2-9d4a-9a6dd81faefa	Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile)	EF 3.1	kg	4
9a8ff7e8-07e0-40a6-8d6d-c77ea48658ab	Environmental → Air → Unknown	EF 3.1	kg	4
20c41f9c-1fda-4e4e-b6ed-7f98c19d1423	Environmental → Ground → Agricultural	EF 3.1	kg	4
8ff83adc-cab4-4062-a29e-2f7791187a85	Environmental → Ground → Non-agricultural	EF 3.1	kg	4
903b8bfd-8e4c-40ad-978d-d3888ac61b47	Environmental → Ground → Unknown	EF 3.1	kg	4
194437e3-1aaf-4895-bc40-e27960e7a42e	Environmental → Water → Long-term	EF 3.1	kg	0
e00643ea-5b55-4ec4-8267-3a89aac857a5	Environmental → Water → Ocean	EF 3.1	kg	4
2378e0af-28a4-4a89-a2c8-6adcb8b9a9dc	Environmental → Water → Surface water	EF 3.1	kg	4
afd5a950-211a-4ff4-8161-3bf746515fae	Environmental → Water → Unknown	EF 3.1	kg	4

Everything that changed this substance (55 changes)

Open the changes page

Flow object JSON

{
  "flow_object_id": "fo-b472a24157fc2843",
  "prefLabel": [
    {
      "@value": "Tetradecyl 3-[(4-{6-tert-butyl-7-chloro-1h-pyrazolo[1,5-b][1,2,4]triazol-2-yl}phenyl)carbamoyl]propanoate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "bootstrap_labels",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "legacy name field"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "1H-Pyrazolo[1,5-b][1,2,4]triazole, butanoic acid deriv.",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:152827-98-0",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=152827-98-0"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Butanoic acid, 4-[[4-[7-chloro-6-(1,1-dimethylethyl)-1H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]amino]-4-oxo-, tetradecyl ester",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:152827-98-0",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=152827-98-0"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Butanoic acid, 4-[[4-[7-chloro-6-(1,1-dimethylethyl)-3H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]amino]-4-oxo-, tetradecyl ester",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:152827-98-0",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=152827-98-0"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C32H48ClN5O3"
      ],
      "attested_by": {
        "C32H48ClN5O3": [
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "Molecular formula",
      "provenance": [
        {
          "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CID:21349270"
          ],
          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCCCCCCCCCCCOC(=O)CCC(=O)Nc1ccc(-c2nn3nc(C(C)(C)C)c(Cl)c3[nH]2)cc1"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "NBKRRHDJXJWXGO-UHFFFAOYSA-N",
        "NDBITMMNYHLKCV-UHFFFAOYSA-N"
      ],
      "attested_by": {
        "NBKRRHDJXJWXGO-UHFFFAOYSA-N": [
          "enrich_references.pubchem_semantic"
        ],
        "NDBITMMNYHLKCV-UHFFFAOYSA-N": [
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "InChIKey",
      "provenance": [
        {
          "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CID:21349270"
          ],
          "prov:wasDerivedFrom": "pubchem.props.InChIKey"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCCCCCCCCCCCOC(=O)CCC(=O)Nc1ccc(-c2nn3nc(C(C)(C)C)c(Cl)c3[nH]2)cc1"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "rdfs:label": "SMILES",
      "@value": [
        "CCCCCCCCCCCCCCOC(=O)CCC(=O)Nc1ccc(-c2nn3nc(C(C)(C)C)c(Cl)c3[nH]2)cc1"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "Tetradecyl 3-[(4-{6-tert-butyl-7-chloro-1h-pyrazolo[1,5-b][1,2,4]triazol-2-yl}phenyl)carbamoyl]propanoate"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCCCCCCCCCCCOC(=O)CCC(=O)Nc1ccc(-c2nn3nc(C(C)(C)C)c(Cl)c3[nH]2)cc1"
          ]
        }
      ],
      "attested_by": {
        "CCCCCCCCCCCCCCOC(=O)CCC(=O)Nc1ccc(-c2nn3nc(C(C)(C)C)c(Cl)c3[nH]2)cc1": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "rdfs:label": "InChI",
      "@value": [
        "InChI=1S/C32H48ClN5O3/c1-5-6-7-8-9-10-11-12-13-14-15-16-23-41-27(40)22-21-26(39)34-25-19-17-24(18-20-25)30-35-31-28(33)29(32(2,3)4)36-38(31)37-30/h17-20H,5-16,21-23H2,1-4H3,(H,34,39)(H,35,37)"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "Tetradecyl 3-[(4-{6-tert-butyl-7-chloro-1h-pyrazolo[1,5-b][1,2,4]triazol-2-yl}phenyl)carbamoyl]propanoate"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCCCCCCCCCCCOC(=O)CCC(=O)Nc1ccc(-c2nn3nc(C(C)(C)C)c(Cl)c3[nH]2)cc1"
          ]
        }
      ],
      "attested_by": {
        "InChI=1S/C32H48ClN5O3/c1-5-6-7-8-9-10-11-12-13-14-15-16-23-41-27(40)22-21-26(39)34-25-19-17-24(18-20-25)30-35-31-28(33)29(32(2,3)4)36-38(31)37-30/h17-20H,5-16,21-23H2,1-4H3,(H,34,39)(H,35,37)": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "rdfs:label": "IUPAC name",
      "@value": [
        "Tetradecyl 3-[(4-{6-tert-butyl-7-chloro-1h-pyrazolo[1,5-b][1,2,4]triazol-2-yl}phenyl)carbamoyl]propanoate"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "opsin_iupac",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "Tetradecyl 3-[(4-{6-tert-butyl-7-chloro-1h-pyrazolo[1,5-b][1,2,4]triazol-2-yl}phenyl)carbamoyl]propanoate"
        ]
      },
      "attested_by": {
        "Tetradecyl 3-[(4-{6-tert-butyl-7-chloro-1h-pyrazolo[1,5-b][1,2,4]triazol-2-yl}phenyl)carbamoyl]propanoate": [
          "opsin_iupac"
        ]
      }
    }
  },
  "references": [
    {
      "@id": "http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J1.084.776A",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:21349270;CAS:152827-98-0"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[152827-98-0]"
      }
    },
    {
      "@id": "https://chem.echa.europa.eu/100.101.191",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:21349270;CAS:152827-98-0"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[152827-98-0]"
      }
    },
    {
      "@id": "https://chem.echa.europa.eu/100.122.086",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:21349270;CAS:152827-98-0"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[152827-98-0]"
      }
    },
    {
      "@id": "https://commonchemistry.cas.org/detail?cas_rn=152827-98-0",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.consensus_cas_link",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "152827-98-0"
        ],
        "prov:wasDerivedFrom": "cas_numbers"
      }
    },
    {
      "@id": "https://comptox.epa.gov/dashboard/DTXSID60889010",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:21349270;CAS:152827-98-0"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[152827-98-0]"
      }
    },
    {
      "@id": "https://pubchem.ncbi.nlm.nih.gov/compound/21349270",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_compound",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:21349270;CAS:152827-98-0"
        ],
        "prov:wasDerivedFrom": "pubchem.by_cas[152827-98-0]"
      }
    },
    {
      "@id": "https://www.wikidata.org/wiki/Q126604858",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:21349270;CAS:152827-98-0"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[152827-98-0]"
      }
    }
  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "1593e721-b9b6-46b2-9d4a-9a6dd81faefa",
    "seed_source": "EF 3.1",
    "semantic_typing": {
      "rule": "neutral_molecule",
      "reason": "",
      "types": [
        "https://w3id.org/chemrof/NeutralMolecule"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "semantic_typing.classify",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:wasDerivedFrom": "semantic_typing.rule.neutral_molecule"
      }
    }
  },
  "classifications": {
    "http://semanticscience.org/resource/CHEMINF_000446": {
      "@value": [
        "152827-98-0"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=152827-98-0"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=152827-98-0"
        }
      ],
      "provenance": {
        "prov:wasGeneratedBy": "hybrid_name_cas_v1",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "cas_numbers"
      }
    },
    "http://semanticscience.org/resource/CHEMINF_000447": {
      "@value": [
        "412-600-3"
      ],
      "rdfs:seeAlso": [
        "https://echa.europa.eu/search-for-chemicals?query=412-600-3"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "hybrid_name_cas_v1",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "ec_numbers"
      }
    }
  },
  "origin_qualifier": null,
  "parent_flow_object_id": null,
  "parent_intervention_id": null,
  "@type": [
    "https://w3id.org/chemrof/NeutralMolecule"
  ]
}

Tetradecyl 3-[(4-{6-tert-butyl-7-chloro-1h-pyrazolo[1,5-b][1,2,4]triazol-2-yl}phenyl)carbamoyl]propanoate

Identity

Structure

Alternative labels

Properties

Known URLs

Elementary flows

History

Full record

Keyboard