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Details

Stereochemistry ACHIRAL
Molecular Formula C17H14F3N3O3S
Molecular Weight 397.372
Optical Activity NONE
Defined Stereocenters 0 / 0
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of 4'-HYDROXYCELECOXIB

SMILES

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

InChI

InChIKey=ICRSYPPLGADZKA-UHFFFAOYSA-N
InChI=1S/C17H14F3N3O3S/c18-17(19,20)16-9-15(12-3-1-11(10-24)2-4-12)23(22-16)13-5-7-14(8-6-13)27(21,25)26/h1-9,24H,10H2,(H2,21,25,26)

HIDE SMILES / InChI

Molecular Formula C17H14F3N3O3S
Molecular Weight 397.372
Charge 0
Count
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

Approval Year

PubMed

PubMed

TitleDatePubMed
Patents
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
1DIW8DT7Q3
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
4'-HYDROXYCELECOXIB
Common Name English
CELECOXIB METABOLITE M3
Common Name English
BENZENESULFONAMIDE, 4-(5-(4-(HYDROXYMETHYL)PHENYL)-3-(TRIFLUOROMETHYL)-1H-PYRAZOL-1-YL)-
Systematic Name English
4-(5-(4-HYDROXYMETHYLPHENYL)-3-(TRIFLUOROMETHYL)-1H-PYRAZOL-1-YL)BENZENESULFONAMIDE
Systematic Name English
Code System Code Type Description
EPA CompTox
DTXSID60432707
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
170571-00-3
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
FDA UNII
1DIW8DT7Q3
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
9908776
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
RS_ITEM_NUM
1A02030
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
1-3% in plasma
MINOR
PLASMA