Chemical Properties of Celecoxib (CAS 169590-42-5)

Celecoxib

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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)
InChI Key
RZEKVGVHFLEQIL-UHFFFAOYSA-N
Formula
C17H14F3N3O2S
SMILES
Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
Molecular Weight1
381.37
CAS
169590-42-5
Other Names
  • Celebrex
  • 4-[5-(3-Methylphenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]-benzenesulphonamide (celecoxib)
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Physical Properties

Property Value Unit Source
log10WS -6.77 Crippen Calculated Property
logPoct/wat 3.514 Crippen Calculated Property
McVol 246.750 ml/mol McGowan Calculated Property

Temperature Dependent Properties

Property Value Unit Temperature (K) Source
ΔfusH 34.35 kJ/mol 436.00 NIST

Similar Compounds

10-Methoxy-14-methyl-5-oxo-5,7,8,14-tetrahydro-indolo-[2,3-c]-quinazo-[3,2,a]-pyridine. Glyceollin III, TMS. Glyceollin V, TMS. DILTIAZEM, M(ODESMETHYL-), AC. Diltiazem. Triazolo[4,5-d]pyrimidin-7-ol,3h-v-, 5-amino-3-(2',3'-o-isopropylidene-beta-d-ribofuranosyl)-, 5'-diphenyl phosphate (keto form). Deserpidine. Paclitaxel. Ergotaman-3',6',18-trione, 9,10-dihydro-12'-hydroxy-2'-methyl-5'-(phenylmethyl)-, (5'«alpha»,10«alpha»)-. Morphinan-3,6-diol, 7,8-didehydro-4,5-epoxy-17-methyl- (5«alpha»,6«alpha»)-, bis(trifluoroacetate) (ester). Ergocristine. Hydromorphone, tert-butyldimethylsilyl ether. Codeine-propionyl. Ajmaline. Galantamin.

Find more compounds similar to Celecoxib.

Sources

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