1.0 2016-09-30 23:14:38 UTC 2020-04-22 15:15:07 UTC BMDB0005014 BMDB05014 Celecoxib Celebrex Celecoxibum p-(5-p-Tolyl-3-(trifluoromethyl)pyrazol-1-yl)benzenesulfonamide Onsenal p-(5-p-Tolyl-3-(trifluoromethyl)pyrazol-1-yl)benzenesulphonamide Celocoxib 4-(5-(4-Methylphenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl)benzenesulfonamide C17H14F3N3O2S 381.372 381.075882012 4-[5-(4-methylphenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]benzene-1-sulfonamide celecoxib 169590-42-5 CC1=CC=C(C=C1)C1=CC(=NN1C1=CC=C(C=C1)S(N)(=O)=O)C(F)(F)F 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) RZEKVGVHFLEQIL-UHFFFAOYSA-N belongs to the class of organic compounds known as phenylpyrazoles. Phenylpyrazoles are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl group. Organic compounds Organoheterocyclic compounds Azoles Pyrazoles Phenylpyrazoles Alkyl fluorides Aminosulfonyl compounds Azacyclic compounds Benzenesulfonamides Benzenesulfonyl compounds Heteroaromatic compounds Hydrocarbon derivatives Organic oxides Organofluorides Organonitrogen compounds Organopnictogen compounds Organosulfonamides Toluenes Alkyl fluoride Alkyl halide Aminosulfonyl compound Aromatic heteromonocyclic compound Azacycle Benzenesulfonamide Benzenesulfonyl group Benzenoid Heteroaromatic compound Hydrocarbon derivative Monocyclic benzene moiety Organic nitrogen compound Organic oxide Organic oxygen compound Organic sulfonic acid or derivatives Organofluoride Organohalogen compound Organonitrogen compound Organopnictogen compound Organosulfonic acid amide Organosulfonic acid or derivatives Organosulfur compound Phenylpyrazole Sulfonyl Toluene Aromatic heteromonocyclic compounds organofluorine compound pyrazoles sulfonamide Solid melting_point 101.7 - 103.9 °C logp 3.99 ALOGPS logs -4.88 ALOGPS logp 4.01 ChemAxon pka_strongest_acidic 10.7 ChemAxon pka_strongest_basic -0.42 ChemAxon iupac 4-[5-(4-methylphenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]benzene-1-sulfonamide ChemAxon average_mass 381.372 ChemAxon mono_mass 381.075882012 ChemAxon smiles CC1=CC=C(C=C1)C1=CC(=NN1C1=CC=C(C=C1)S(N)(=O)=O)C(F)(F)F ChemAxon formula C17H14F3N3O2S ChemAxon 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) ChemAxon inchikey RZEKVGVHFLEQIL-UHFFFAOYSA-N ChemAxon polar_surface_area 77.98 ChemAxon refractivity 92.23 ChemAxon polarizability 35.2 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 3 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon number_of_rings 3 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::CMs 11642 Specdb::CMs 137707 Specdb::CMs 145441 Specdb::MsMs 99063 Specdb::MsMs 99064 Specdb::MsMs 99065 Specdb::MsMs 164142 Specdb::MsMs 164143 Specdb::MsMs 164144 Specdb::MsMs 374709 Specdb::MsMs 440604 Specdb::MsMs 450610 Specdb::MsMs 451359 Specdb::MsMs 452358 Specdb::MsMs 2236026 Specdb::MsMs 2236062 Specdb::MsMs 2237340 Specdb::MsMs 2237378 Specdb::MsMs 2238074 Specdb::MsMs 2238188 Specdb::MsMs 2239373 Specdb::MsMs 2239481 Specdb::MsMs 2240336 Specdb::MsMs 2241387 Specdb::MsMs 2242364 Specdb::MsMs 2243478 Specdb::MsMs 2244490 Specdb::MsMs 2245600 DB00482 FDB023586 2662 2562 C07589 41423 Celecoxib Talley, John J.; Penning, Thomas D.; Collins, Paul W.; Rogier, Donald J., Jr.; Malecha, James W.; Miyashiro, Julie M.; Bertenshaw, Stephen R.; Khanna, Ish K.; Granets, Matthew J.; et al. Preparation of pyrazolylbenzenesulfonamides as antiinflammatories. PCT Int. Appl. (1995), 254 pp. CODEN: PIXXD2 WO 9515316 A1 19950608 CAN 123:340112 AN 1995:931246