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CHEBI:8983 - SC-58125

ChEBI IDCHEBI:8983
ChEBI NameSC-58125
Stars
DefinitionA member of the class of pyrazoles that is 1H-pyrazole substituted by a 4-fluorophenyl group at position 5, a 4-(methylsulfonyl)phenyl group at position 1 and a trifluoromethyl group at position 3. A selective cyclooxygenase 2 inhibitor, it exhibits anticancer property.
Last Modified25 February 2016
DownloadsMolfile
FormulaC17H12F4N2O2S
Net Charge0
Average Mass384.354
Monoisotopic Mass384.05556
SMILESCS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(F)cc2)cc1
InChIInChI=1S/C17H12F4N2O2S/c1-26(24,25)14-8-6-13(7-9-14)23-15(10-16(22-23)17(19,20)21)11-2-4-12(18)5-3-11/h2-10H,1H3
InChIKeyJHBIMJKLBUMNAU-UHFFFAOYSA-N
Roles Classification
Biological Role:
cyclooxygenase 2 inhibitor  A cyclooxygenase inhibitor that interferes with the action of cyclooxygenase 2.
Application:
antineoplastic agent  A substance that inhibits or prevents the proliferation of neoplasms.
ChEBI Ontology
Outgoing Relation(s)
SC-58125 (CHEBI:8983) has role antineoplastic agent (CHEBI:35610)
SC-58125 (CHEBI:8983) has role cyclooxygenase 2 inhibitor (CHEBI:50629)
SC-58125 (CHEBI:8983) is a organofluorine compound (CHEBI:37143)
SC-58125 (CHEBI:8983) is a pyrazoles (CHEBI:26410)
SC-58125 (CHEBI:8983) is a sulfone (CHEBI:35850)
IUPAC Name 
5-(4-fluorophenyl)-1-[4-(methylsulfonyl)phenyl]-3-(trifluoromethyl)-1H-pyrazole
Synonym  Source
1-((4-methylsulfonyl)phenyl)-3-trifluoromethyl-5-(4-fluorophenyl)pyrazoleChemIDplus
Manual XrefsDatabases
C11705KEGG COMPOUND
LSM-6646LINCS
Registry NumbersSources
Reaxys:7391749Reaxys
CAS:162054-19-5KEGG COMPOUND
CAS:162054-19-5ChemIDplus
Citations