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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 Mon Mar 31 21:23:13 GMT 2025
Edited
by admin
on Mon Mar 31 21:23:13 GMT 2025
Record UNII
EQJ1364UKF
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
CELECOXIB METABOLITE M2
Preferred Name English
4-(1-(4-(AMINOSULFONYL)PHENYL)-3-(TRIFLUOROMETHYL)-1H-PYRAZOL-5-YL)BENZOIC ACID
Systematic Name English
Code System Code Type Description
FDA UNII
EQJ1364UKF
Created by admin on Mon Mar 31 21:23:13 GMT 2025 , Edited by admin on Mon Mar 31 21:23:13 GMT 2025
PRIMARY
PUBCHEM
10047220
Created by admin on Mon Mar 31 21:23:13 GMT 2025 , Edited by admin on Mon Mar 31 21:23:13 GMT 2025
PRIMARY
CAS
170571-01-4
Created by admin on Mon Mar 31 21:23:13 GMT 2025 , Edited by admin on Mon Mar 31 21:23:13 GMT 2025
PRIMARY
EPA CompTox
DTXSID40434744
Created by admin on Mon Mar 31 21:23:13 GMT 2025 , Edited by admin on Mon Mar 31 21:23:13 GMT 2025
PRIMARY
Related Record Type Details
PARENT -> METABOLITE