Celecoxib
CAS Number: 169590-42-5
Molecular Mass: 381.4 g/mol
Formula: C17H14F3N3O2S
Smiles: Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
Synonymes:
Celecoxib, celecoxib, 169590-42-5, Celebrex, Celebra, Onsenal, 4-[5-(4-METHYLPHENYL)-3-(TRIFLUOROMETHYL)-1H-PYRAZOL-1-YL]BENZENESULFONAMIDE, 184007-95-2, SC-58635, 4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide, YM 177, p-(5-p-Tolyl-3-(trifluoromethyl)pyrazol-1-yl)benzenesulfonamide, Celecoxibum, SC58635, DFN15, JCX84Q7J1L, 4-(5-(4-Methylphenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl)benzenesulfonamide, NSC-719627, NSC-758624, 4-[5-(4-methylphenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]benzene-1-sulfonamide, ELYXYB, DFN-15, DTXSID0022777, CHEBI:41423, benzenesulfonamide, 4-[5-(4-methylphenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]-, DTXCID502777, CONSENSI COMPONENT CELECOXIB, NSC719627, Benzenesulfonamide, 4-(5-(4-methylphenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl)-, 4-(5-(4-Methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl)benzenesulfonamide, 4-(5-(4-methylphenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl)benzene-1-sulfonamide, ELYXYB-celecoxib, Celecoxib 50 mg, Celecoxib 100 mg, Celecoxib 200 mg, Celecoxib 400 mg, RefChem:5656, L01XX33, M01AH01, 685-962-5, Celocoxib, Celecox, SC 58635, YM177, MFCD00941298, HSDB 7038, 194044-54-7, Celecoxib (GMP Like), CHEMBL118, 4-(5-(p-tolyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl)benzenesulfonamide, 4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonami de, Benzenesulfonamide,4-[5-(4-methylphenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]-, Celecoxib [USAN], NCGC00091455-01, Xilebao, 4-[5-(p-tolyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide, 4-[5-(4-methylphenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]-benzenesulfonamide, Solexa, Celebrex (TN), SMR000550473, CAS-169590-42-5, SR-01000837528, UNII-JCX84Q7J1L, Celecixib, Celecoxib [USAN:INN:BAN], CCRIS 9330, Celecoxib?, Celecoxib CRS, TPI-336, Celecoxib (GMP), Onsenal (TN), AI-525, CEP-33222, YM-177, CELEBCOXIB, Celecoxib (Standard), Spectrum_000432, 1oq5, CelecoxibSC 58635, CELECOXIB [INN], CELECOXIB [JAN], CELECOXIB [MI], CELECOXIB [HSDB], Spectrum2_001576, Spectrum3_001996, Spectrum4_000182, Spectrum5_001324, CELECOXIB [VANDF], CELECOXIB [MART.], Epitope ID:613421, CELECOXIB [USP-RS], CELECOXIB [WHO-DD], cid_2662, SCHEMBL3708, BSPBio_003596, CELECOXIB [EMA EPAR], KBioGR_000723, KBioGR_002351, KBioSS_000912, KBioSS_002354, MLS001165684, MLS001195656, MLS001304708, MLS006011862, BIDD:GT0408, DivK1c_000893, SPECTRUM1503678, Celecoxib - Bio-X trade mark, SPBio_001512, Celecoxib (JP18/USP/INN), GTPL2892, orb1310585, CELECOXIB [ORANGE BOOK], CELECOXIB [EP MONOGRAPH], BDBM11639, HMS502M15, KBio1_000893, KBio2_000912, KBio2_002351, KBio2_003480, KBio2_004919, KBio2_006048, KBio2_007487, KBio3_002830, KBio3_003037, CELECOXIB [USP MONOGRAPH], EX-A175, MSK8005, cMAP_000027, NINDS_000893, GLXC-05108, HMS1922G14, HMS2089L18, HMS2093I07, HMS2234N18, HMS3259L08, HMS3261A14, HMS3373A09, HMS3654H09, HMS3715F11, HMS3867I03, HMS3884M07, HMS5079P03, HY-14398GL, Pharmakon1600-01503678, ALBB-033772, UWA68620, UWA68621, Tox21_111135, Tox21_201964, Tox21_300599, Tox21_500406, US8741944, Comparative Compound, BBL029086, CCG-39354, EBC-06063, HY-14398G, HY-14398R, NSC758624, s1261, STL373576, Celecoxib 1.0 mg/ml in Acetonitrile, 4-[5-(4-Methylphenyl)-3-trifluoromethyl)-1H-pyrazol-yl]benzenesulfonamide, AKOS015842517, Tox21_111135_1, AC-4228, CS-0570, DB00482, FC11300, KS-1041, NC00708, NSC 719627, NSC 758624, SB19318, IDI1_000893, NCGC00091455-02, NCGC00091455-03, NCGC00091455-04, NCGC00091455-05, NCGC00091455-06, NCGC00091455-07, NCGC00091455-08, NCGC00091455-09, NCGC00091455-13, NCGC00254540-01, NCGC00259513-01, NCGC00261091-01, BC164295, BP-30217, HY-14398, NCI60_041049, SY064976, SBI-0051875.P002, UNM-0000305813, C2816, CS-0901612, NS00002556, SW199611-3, C07589, D00567, EN300-119504, AB00052396-07, AB00052396-08, AB00052396-09, AB00052396_10, AB00052396_11, Q408801, SR-01000837528-2, SR-01000837528-3, BRD-K02637541-001-02-4, BRD-K02637541-001-06-5, BRD-K02637541-001-17-2, BRD-K02637541-001-18-0, Z1258938406, Celecoxib, European Pharmacopoeia (EP) Reference Standard, Celecoxib, United States Pharmacopeia (USP) Reference Standard, 4-[5-(p-Tolyl)-3-(trifluoromethyl)-1-pyrazolyl]benzenesulfonamide, 4-(5-p-tolyl-3-(trifluoromethyl)-1H-pyrazol-1-yl)benzenesulfonamide, 4-[5-(4-Methylphenyl)-3-(trifluoromethyl)-pyrazol-1-yl]benzenesulfonamide, 4-[5-(4-Methylphenyl)-3-trifluoromethyl-1H-pyrazol-1-yl]benzenesulfonamide, 5-(4-Methylphenyl)-1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazole, Celecoxib, Pharmaceutical Secondary Standard, Certified Reference Material, 4-[5-(4-methylphenyl)-3-(trifluoromethyl)-1H-pyazol-1-yl]benezenesulfonamide
Bioactivity: -
Solubility in Different Solvents
| Solvent | Temperature [K] | Crystal form | Solubility [mg/mL] | Reference |
|---|---|---|---|---|
| Isopropanol | 293.2 | - | 42.79 | [446] |
| Isopropanol | 298.2 | - | 45.13 | [446] |
| Isopropanol | 303.2 | - | 78.13 | [446] |
| Isopropanol | 308.2 | - | 99.03 | [446] |
| Isopropanol | 313.2 | - | 116.3 | [446] |
| N-Methyl-2-pyrrolidone | 293.2 | - | 250.5 | [446] |
| N-Methyl-2-pyrrolidone | 298.2 | - | 285.1 | [446] |
| N-Methyl-2-pyrrolidone | 303.2 | - | 331.4 | [446] |
| N-Methyl-2-pyrrolidone | 308.2 | - | 340.6 | [446] |
| N-Methyl-2-pyrrolidone | 313.2 | - | 394.3 | [446] |
| Water | 293.2 | - | 0.0016 | [447] |
| Water | 298.2 | - | 0.0017 | [447] |
| Water | 303.2 | - | 0.0019 | [447] |
| Water | 308.2 | - | 0.0027 | [447] |
| Water | 313.2 | - | 0.003 | [447] |
Molecule 3D descriptors
| Descriptor | Value |
|---|---|
| PMI1 | 2538.2302 |
| PMI2 | 4589.0819 |
| PMI3 | 6751.7483 |
| NPR1 | 0.3759 |
| NPR2 | 0.6797 |
| RadiusOfGyration | 4.2657 |
| InertialShapeFactor | 0.0003 |
| Eccentricity | 0.9266 |
| Asphericity | 0.2766 |
| SpherocityIndex | 0.1409 |
| PBF | 0.7137 |