Carboxylic acid celecoxib (CHEBI:176769)

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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	Carboxylic acid celecoxib

ChEBI ID	CHEBI:176769

Stars	This entity has been manually annotated by a third party.

Submitter	MetaboLights

Supplier Information

Download	Molfile XML SDF

Formula

C17H12F3N3O4S

Net Charge

Average Mass

411.360

Monoisotopic Mass

411.05006

InChI

InChI=1S/C17H12F3N3O4S/c18-17(19,20)15-9-14(10-1-3-11(4-2-10)16(24)25)23(22-15)12-5-7-13(8-6-12)28(21,26)27/h1-9H,(H,24,25)(H2,21,26,27)

InChIKey

WTHNOVFEXONZMI-UHFFFAOYSA-N

SMILES

S(=O)(=O)(N)C1=CC=C(N2N=C(C=C2C3=CC=C(C=C3)C(O)=O)C(F)(F)F)C=C1

Metabolite of Species	Details
Homo sapiens (NCBI:txid9606)	Found in blood plasma (BTO:0000118). See: MetaboLights Study
Homo sapiens (NCBI:txid9606)	Found in blood plasma (BTO:0000118). See: MetaboLights Study

ChEBI Ontology
Outgoing	Carboxylic acid celecoxib (CHEBI:176769) is a pyrazoles (CHEBI:26410)

IUPAC Name

4-[2-(4-sulamoylphenyl)-5-(triluoromethyl)pyrazol-3-yl]benzoic acid

Registry Number	Type	Source
170571-01-4	CAS Registry Number	ChemIDplus