EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:46602 - 1-[3-CYANO-4-(NEOPENTYLOXY)PHENYL]-1H-PYRAZOLE-4-CARBOXYLIC ACID

Default Structure
ChEBI IDCHEBI:46602
ChEBI Name1-[3-CYANO-4-(NEOPENTYLOXY)PHENYL]-1H-PYRAZOLE-4-CARBOXYLIC ACID
Stars
Last Modified17 October 2009
DownloadsMolfile
FormulaC16H17N3O3
Net Charge0
Average Mass299.330
Monoisotopic Mass299.12699
SMILES[H]OC(=O)c1c([H])nn(-c2c([H])c([H])c(OC([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])c(C#N)c2[H])c1[H]
InChIInChI=1S/C16H17N3O3/c1-16(2,3)10-22-14-5-4-13(6-11(14)7-17)19-9-12(8-18-19)15(20)21/h4-6,8-9H,10H2,1-3H3,(H,20,21)
InChIKeyAETHRPHBGJAIBT-UHFFFAOYSA-N
ChEBI Ontology
Outgoing Relation(s)
1-[3-CYANO-4-(NEOPENTYLOXY)PHENYL]-1H-PYRAZOLE-4-CARBOXYLIC ACID (CHEBI:46602) is a unclassifieds (CHEBI:27189)
Synonyms  Source
1-[3-cyano-4-(2,2-dimethylpropoxy)phenyl]-1H-pyrazole-4-carboxylic acidPDBeChem
1-[3-CYANO-4-(NEOPENTYLOXY)PHENYL]-1H-PYRAZOLE-4-CARBOXYLIC ACIDPDBeChem
Manual XrefsDatabases
YSHPDBeChem