Celecoxib

C₁₇H₁₄F₃N₃O₂SCAS 169590-42-5381.37 g/mol

Open in Covalent MOL file

Alkyl halide Sulfonamide

Properties

Molecular formula: C₁₇H₁₄F₃N₃O₂S
Molar mass: 381.37 g/mol
Exact mass: 381.0759 Da
Melting point: 157–159 °C
pKa: 11.1 (sulfonamide moiety)
logP: 3.51Crippen estimate
Polar surface area: 78.0 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 3

Hazards

Danger

H317 May cause an allergic skin reaction11.9% of notifiers
H319 Causes serious eye irritation12.6% of notifiers
H360 May damage fertility or the unborn child82.4% of notifiers

Aggregated from 159 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P261, P264+P265, P272, P280, P302+P352, P305+P351+P338, P318, P321, P333+P317, P337+P317, P362+P364, P405, P501

Identifiers

CAS number

169590-42-5

SMILES

Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1

InChIKey

RZEKVGVHFLEQIL-UHFFFAOYSA-N

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)

Weigh it out

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Names and synonyms

13 names · show all

Benzenesulfonamide, 4-[5-(4-methylphenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]-
4-[5-(4-Methylphenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]benzenesulfonamide
SC 58635
YM 177
Celebrex
Celocoxib
Celebra
Celecox
Xilebao
Medicoxib
Eurocox
Onsenal
4-[5-(p-Tolyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]benzenesulfonamide

Work with Celecoxib

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Mavacoxib170569-88-778 % similar P-Toluenesulfonamide70-55-348 % similar Deracoxib169590-41-443 % similar 4-(Trifluoromethyl)benzenesulfonamide830-43-342 % similar 2-Amino-N-(4-(5-(2-phenanthrenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl)phenyl)acetamide742112-33-040 % similar Toluenesulfonamide1333-07-940 % similar 4-Bromo-3-(trifluoromethyl)benzenesulfonamide351003-64-036 % similar 3,5-Bis(trifluoromethyl)-1-phenylpyrazole140647-19-436 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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