CHEBI:228579 - 2-chloro-6-(3,5-dimethyl-1H-pyrazol-1-yl)benzonitrile

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name 2-chloro-6-(3,5-dimethyl-1H-pyrazol-1-yl)benzonitrile
ChEBI ID CHEBI:228579
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C12H10ClN3
Net Charge 0
Average Mass 231.680
Monoisotopic Mass 231.05632
InChI InChI=1S/C12H10ClN3/c1-8-6-9(2)16(15-8)12-5-3-4-11(13)10(12)7-14/h3-6H,1-2H3
InChIKey VJMPPNLTGVFTQO-UHFFFAOYSA-N
SMILES ClC=1C(=C(N2N=C(C=C2C)C)C=CC1)C#N
Metabolite of Species Details
Homo sapiens (NCBI:txid9606) Found in urine (BTO:0001419). See: MetaboLights Study
ChEBI Ontology
Outgoing 2-chloro-6-(3,5-dimethyl-1H-pyrazol-1-yl)benzonitrile (CHEBI:228579) is a pyrazoles (CHEBI:26410)
2-chloro-6-(3,5-dimethyl-1H-pyrazol-1-yl)benzonitrile (CHEBI:228579) is a ring assembly (CHEBI:36820)
IUPAC Name
2-chloro-6-(3,5-dimethylpyrazol-1-yl)benzonitrile
Manual Xref Database
2082924 ChemSpider
View more database links