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Celecoxib

CAT: 1596-AR-C02205-01Size: 100 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-C02205-01Size:100 Units
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CAS Number
169590-42-5
Synonyms
4- (5- (p-tolyl) -3- (trifluoromethyl) -1H-pyrazol-1-yl) benzenesulfonamide; 4-[5- (4-Methylphenyl) -3-trifluoromethyl) -1H-pyrazol-yl]benzenesulfonamide; Celebra; Celecox; Celebrex; SC 58635; YM 177
Molecular Formula
C17H14F3N3O2S
Molecular Weight
381.37
API Name
Celecoxib

Chemical Information

Celecoxib

Celecoxib is a member of the class of pyrazoles that is 1H-pyrazole which is substituted at positions 1, 3 and 5 by 4-sulfamoylphenyl, trifluoromethyl and p-tolyl groups, respectively. A cyclooxygenase-2 inhibitor, it is used in the treatment of arthritis. It has a role as a geroprotector, a non-steroidal anti-inflammatory drug, a non-narcotic analgesic and a cyclooxygenase 2 inhibitor. It is a member of pyrazoles, a member of toluenes, a sulfonamide and an organofluorine compound.

CAS Number169590-42-5
PubChem CID2662
IUPAC Name4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
Molecular FormulaC17H14F3N3O2S
Molecular Weight381.4
XLogP3.4
Topological Polar Surface Area86.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count3
Heavy Atom Count26
Formal Charge0
Complexity577
SMILES
CC1=CC=C(C=C1)C2=CC(=NN2C3=CC=C(C=C3)S(=O)(=O)N)C(F)(F)F
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)
InChIKey
RZEKVGVHFLEQIL-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Celecoxib
CAS: 169590-42-5
CID: 2662
Formula: C17H14F3N3O2S
MW: 381.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight381.4
XLogP33.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count3
Exact Mass381.07588236
Monoisotopic Mass381.07588236
Topological Polar Surface Area86.4 Ų
Heavy Atom Count26
Formal Charge0
Complexity577
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
T0466-01Celecoxib

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