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CHEBI:64110 - 4,4',4''-(4-propylpyrazole-1,3,5-triyl)trisphenol

ChEBI IDCHEBI:64110
ChEBI Name4,4',4''-(4-propylpyrazole-1,3,5-triyl)trisphenol
Stars
DefinitionA pyrazole that is 1H-pyrazole bearing three 4-hydroxyphenyl substituents at positions 1, 3 and 5 as well as a propyl substituent at position 4. Potent, subtype-selective estrogen receptor agonist (EC50 ~ 200 pM); displays 410-fold selectivity for ERα over ERβ. Prevents ovariectomy-induced weight gain and loss of bone mineral density, and induces gene expression in the hypothalamus following systemic administration in vivo.
Last Modified7 March 2012
SubmitterSteve
DownloadsMolfile
FormulaC24H22N2O3
Net Charge0
Average Mass386.451
Monoisotopic Mass386.16304
SMILESCCCc1c(-c2ccc(O)cc2)nn(-c2ccc(O)cc2)c1-c1ccc(O)cc1
InChIInChI=1S/C24H22N2O3/c1-2-3-22-23(16-4-10-19(27)11-5-16)25-26(18-8-14-21(29)15-9-18)24(22)17-6-12-20(28)13-7-17/h4-15,27-29H,2-3H2,1H3
InChIKeyIOTXSIGGFRQYKW-UHFFFAOYSA-N
Roles Classification
Biological Role:
estrogen receptor agonist  An agonist at the estrogen receptor.
ChEBI Ontology
Outgoing Relation(s)
4,4',4''-(4-propylpyrazole-1,3,5-triyl)trisphenol (CHEBI:64110) has role estrogen receptor agonist (CHEBI:63951)
4,4',4''-(4-propylpyrazole-1,3,5-triyl)trisphenol (CHEBI:64110) is a phenols (CHEBI:33853)
4,4',4''-(4-propylpyrazole-1,3,5-triyl)trisphenol (CHEBI:64110) is a pyrazoles (CHEBI:26410)
IUPAC Name 
4,4',4''-(4-propyl-1H-pyrazole-1,3,5-triyl)triphenol
Synonym  Source
1,3,5-tris(4-hydroxyphenyl)-4-propylpyrazoleChEBI
Registry NumbersSources
Reaxys:8798122Reaxys