U.S. Department of Health & Human Services Divider Arrow National Institutes of Health Divider Arrow NCATS

Details

Stereochemistry ACHIRAL
Molecular Formula C17H12F3N3O4S
Molecular Weight 411.355
Optical Activity NONE
Defined Stereocenters 0 / 0
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of 4-(1-(4-(AMINOSULFONYL)PHENYL)-3-(TRIFLUOROMETHYL)-1H-PYRAZOL-5-YL)BENZOIC ACID

SMILES

NS(=O)(=O)C1=CC=C(C=C1)N2N=C(C=C2C3=CC=C(C=C3)C(O)=O)C(F)(F)F

InChI

InChIKey=WTHNOVFEXONZMI-UHFFFAOYSA-N
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)

HIDE SMILES / InChI

Molecular Formula C17H12F3N3O4S
Molecular Weight 411.355
Charge 0
Count
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

Approval Year

Substance Class Chemical
Created
by admin
on Sat Dec 16 04:40:42 UTC 2023
Edited
by admin
on Sat Dec 16 04:40:42 UTC 2023
Record UNII
EQJ1364UKF
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
4-(1-(4-(AMINOSULFONYL)PHENYL)-3-(TRIFLUOROMETHYL)-1H-PYRAZOL-5-YL)BENZOIC ACID
Systematic Name English
CELECOXIB METABOLITE M2
Common Name English
Code System Code Type Description
FDA UNII
EQJ1364UKF
Created by admin on Sat Dec 16 04:40:42 UTC 2023 , Edited by admin on Sat Dec 16 04:40:42 UTC 2023
PRIMARY
PUBCHEM
10047220
Created by admin on Sat Dec 16 04:40:42 UTC 2023 , Edited by admin on Sat Dec 16 04:40:42 UTC 2023
PRIMARY
CAS
170571-01-4
Created by admin on Sat Dec 16 04:40:42 UTC 2023 , Edited by admin on Sat Dec 16 04:40:42 UTC 2023
PRIMARY
EPA CompTox
DTXSID40434744
Created by admin on Sat Dec 16 04:40:42 UTC 2023 , Edited by admin on Sat Dec 16 04:40:42 UTC 2023
PRIMARY
Related Record Type Details
PARENT -> METABOLITE
In urine and feces, representing 18.8 and 54.4% of the dose, respectively.
MAJOR
FECAL; URINE