Chemical Properties of Celecoxib

Celecoxib

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
381.38
Other Names
  • 4-[5-(3-Methylphenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]-benzenesulphonamide (celecoxib)
  • 4-[5-(4-methylphenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]benzenesulfonamide
  • celebra
  • celebrex
  • celecox
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Physical Properties

Property Value Unit Source
log10WS -4.90 Relay (1.0) Calculated Property
logPoct/wat 3.514 Crippen Calculated Property
McVol 246.750 ml/mol McGowan Calculated Property
Tfus 436.19 K Relay (1.0) Calculated Property
Ttriple [327.30; 331.15] K Show Hide
Ttriple 327.30 K Thermal behavior and dynamic fragility in amorphous carisoprodol. Correlation between the dynamic and thermodynamic fragilities
Ttriple 331.15 K Nucleation and crystallization of celecoxib glass: Impact of experience of low temperature on physical stability

Cheméo can also estimate Normal Boiling Point Temperature, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

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 V, TMS. Glyceollin III, TMS. Diltiazem. DILTIAZEM, M(ODESMETHYL-), AC. Hydromorphone, tert-butyldimethylsilyl ether. Brucine. DIHYDROERGOKRYPTINE. TCN. Morphinan-3,6-diol, 7,8-didehydro-4,5-epoxy-17-methyl- (5«alpha»,6«alpha»)-, bis(trifluoroacetate) (ester). ERGOCRYPTINE. Ethylmorphine. [2,2'-Bimorphinan]-3,3',6,6'-tetrol, 7,7',8,8'-tetradehydro-4,5:4',5'-diepoxy-17,17'-dimethyl-, (5«alpha»,6«alpha»)-(5'«alpha»,6'«alpha»)-. Crinan-11-ol, 1,2-didehydro-3-methoxy-, (3«beta»,5«alpha»,11R,13«beta»,19«alpha»)-. Thymidine, 3'-O-acetyl, 5'-O-cyclotetramethylene-isopropylsilyl.

Find more compounds similar to Celecoxib.

Sources

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