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Celecoxib

View entire compound with spectra: 1 NMR, 2 FTIR, 1 Raman, and 13 MS (GC)

Celecoxib
SpectraBase Compound ID 9doZ2fKc5cE
InChI InChI=1S/C17H14F3N3O2S/c1-11-2-4-12(5-3-11)15-10-16(17(18,19)20)22-23(15)13-6-8-14(9-7-13)26(21,24)25/h2-10H,1H3,(H2,21,24,25)
InChIKey RZEKVGVHFLEQIL-UHFFFAOYSA-N
Mol Weight 381.37 g/mol
Molecular Formula C17H14F3N3O2S
Exact Mass 381.075882 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID 6q4oLRVDplx
Name 4-(5-(4-methylphenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl)benzenesulfonamide
Alternate Name(s) 4-[5-(4-methylphenyl)-3-(trifluoromethyl)-1-pyrazolyl]benzenesulfonamide 4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide 4-[5-(p-tolyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide Benzenesulfonamide, 4-[5-(4-methylphenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]- Celebra Celebrex Celecoxib Celocoxib p-(5-p-tolyl-3-(trifluoromethyl)pyrazol-1-yl)benzenesulfonamide YM 177 HSDB 7038 SC 58635
CAS Registry Number 169590-42-5
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C17H14F3N3O2S
InChI InChI=1S/C17H14F3N3O2S/c1-11-2-4-12(5-3-11)15-10-16(17(18,19)20)22-23(15)13-6-8-14(9-7-13)26(21,24)25/h2-10H,1H3,(H2,21,24,25)
InChIKey RZEKVGVHFLEQIL-UHFFFAOYSA-N
Molecular Weight 381.373 g/mol
SMILES NS(c1ccc(-[n]2nc(cc2-c2ccc(cc2)C)C(F)(F)F)cc1)(=O)=O
SPLASH splash10-001i-1229000000-b1ed485e0ef8e4e7af68
Wiley ID 1509856