Consensus flow list

Identity

Type
Neutral molecule
CAS
67-51-6
EC
200-657-5
Origin
EF 3.1 hybrid_name_cas_v1
Changes
54 across every transformer

Structure

Structure diagram for 3,5-dimethyl-1h-pyrazole

Alternative labels

5

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string SDXAWLJRERMRKF-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C5H8N2/c1-4-3-5(2)7-6-4/h3H,1-2H3,(H,6,7)
IUPAC name chemrof:IUPAC_name 3,5-dimethyl-1h-pyrazole
Molecular formula chemrof:molecular_formula C5H8N2
Molecular mass chemrof:molecular_mass 96.133
Monoisotopic mass chemrof:monoisotopic_mass 96.068748
SMILES string chemrof:smiles_string Cc1cc(C)[nH]n1

Known URLs

13

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=67-51-6 enrich_references.consensus_cas_link
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:229331 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.000.597 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID5058777 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=8729 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL1828957 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/H21N865K9J enrich_references.pubchem_identifier_url
HMDB https://hmdb.ca/metabolites/HMDB0246065 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J41.163I enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/6210 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/substance/?source=niaid&sourceid=021257 enrich_references.pubchem_identifier_url
wikidata.org https://www.wikidata.org/wiki/Q17122069 enrich_references.pubchem_identifier_url
Wikipedia https://en.wikipedia.org/wiki/3,5-Dimethylpyrazole enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
efbed6a8-8cbd-42f5-97ab-06d8e00daf0b Environmental → Air → Aircraft cruise height EF 3.1 kg 4
d6ad3369-74ce-4b94-9d94-a0fb99a85e27 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
da0e3f68-a356-4fdb-a4c0-0652b19421dc Environmental → Air → Indoor EF 3.1 kg 4
df1144c6-bc97-4ca1-9554-26122ba55e27 Environmental → Air → Long-term EF 3.1 kg 0
c16b44ef-dd81-4111-873e-6b98c074f71d Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
42b7925a-6768-4536-b084-e11a35084f0a Environmental → Air → Unknown EF 3.1 kg 4
0263f29d-ae96-4eb5-a9d5-e01b0f7388c2 Environmental → Ground → Agricultural EF 3.1 kg 4
c40cb3af-ad6a-4978-9ea1-7094f9efa0ab Environmental → Ground → Non-agricultural EF 3.1 kg 4
bbf5b1b4-3db1-407c-aa3f-0ab480297f61 Environmental → Ground → Unknown EF 3.1 kg 4
3e37ab9d-2a92-44ff-a10d-a2d89e6d666d Environmental → Water → Long-term EF 3.1 kg 0
b8f62204-b549-4c6e-ab60-ee6349b685a2 Environmental → Water → Ocean EF 3.1 kg 4
828c7b07-9900-4f8e-8027-6aa212e02023 Environmental → Water → Surface water EF 3.1 kg 4
0bde3f1d-c96e-406d-b173-1f24452dd5c1 Environmental → Water → Unknown EF 3.1 kg 4

History

Everything that changed this substance (54 changes)

Open the changes page

Full record

Flow object JSON
{
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  ],
  "altLabel": [
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      "@value": "1H-3,5-Dimethylpyrazole",
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    {
      "@value": "1H-Pyrazole, 3,5-dimethyl-",
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