4-[3-(difluoromethyl)-5-(3-fluoro-4-methoxyphenyl)-1H-pyrazol-1-yl](2H4)benzene-1-sulfonamide

• ChemBase ID: 166023
• Molecular Formular: C17H14F3N3O3S
• Molecular Mass: 397.3715696
• Monoisotopic Mass: 397.07079698
• SMILES: c1c(n(nc1C(F)F)c1ccc(cc1)S(=O)(=O)N)c1ccc(c(c1)F)OC
• Canonical SMILES: COc1ccc(cc1F)c1cc(nn1c1ccc(cc1)S(=O)(=O)N)C(F)F
• InChI: InChI=1S/C17H14F3N3O3S/c1-26-16-7-2-10(8-13(16)18)15-9-14(17(19)20)22-23(15)11-3-5-12(6-4-11)27(21,24)25/h2-9,17H,1H3,(H2,21,24,25)
• InChIKey: WAZQAZKAZLXFMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(difluoromethyl)-5-(3-fluoro-4-methoxyphenyl)-1H-pyrazol-1-yl](^2H₄)benzene-1-sulfonamide
• IUPAC Traditional name: 4-[3-(difluoromethyl)-5-(3-fluoro-4-methoxyphenyl)pyrazol-1-yl](^2H₄)benzenesulfonamide
• Synonyms: 4-[3-(Difluoromethyl)-5-(3-fluoro-4-methoxyphenyl)-1H-pyrazol-1-yl]benzenesulfonamide-d4; Deram-d4; Deramaxx-d4; SC 046-d4; SC 46-d4; SC 59046-d4; 4-[5-(3-Fluoro-4-methoxyphenyl)-3-(difluoromethyl)-1H-pyrazol-1-yl]benzenesulfonamide-d4; Deracoxib-d4

Database IDs

• PubChem SID: 162260156
• PubChem CID: 71315516

CALCULATED PROPERTIES

• Acid pKa: 10.703059
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.763392
• LogD (pH = 7.4): 2.7632048
• Log P: 2.7633965
• Molar Refractivity: 93.0012 cm^3
• Polarizability: 37.161392 Å^3
• Polar Surface Area: 87.21 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - D281922

Labelled Deracoxib, a non-steroidal anti-inflammatory drug (NSAID) of the coxib class. Deracoxin is a selective cyclooxygenase-2 (COX-2) inhibitor used in the treatment of osteoarthritis in dogs. At low doses, adminsitartion of Deracoxin showed no factors

REFERENCES

• Lascelles, B.D.X. et al.: J. Am. Vet. Med. Assoc., 227, 1112 (2005)
• Anderson, G.D. et al.: Inflam. Res., 58, 109 (2005)
• Brainard, B.M. et al.: Am. J. Vet. Res., 68, 251 (2005)