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Celecoxib
CAS: 169590-42-5 | C17H14F3N3O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
169590-42-5
Molecular Formula:
C17H14F3N3O2S
Molecular Mass:
381.38 g/mol
Names and Synonyms:
Celecoxib
Benzenesulfonamide, 4-[5-(4-methylphenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]-
4-[5-(4-Methylphenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]benzenesulfonamide
Celecoxib
SC 58635
YM 177
Celebrex
Celocoxib
Celebra
Celecox
Xilebao
Medicoxib
Eurocox
Onsenal
4-[5-(p-Tolyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]benzenesulfonamide
Identifiers:
SMILES:
Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
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)
Key Properties
Melting Point
157-159 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 381.38 g/mol | CAS Common Chemistry |
| 381.3790000000001 g/mol | RDKit | |
| 381.07588234799994 g/mol | RDKit | |
| Canonical SMILES | O=S(=O)(N)C1=CC=C(C=C1)N2N=C(C=C2C=3C=CC(=CC3)C)C(F)(F)F | CAS Common Chemistry |
| 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) | CAS Common Chemistry |
| InChI Key | InChIKey=RZEKVGVHFLEQIL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 157-159 °C | CAS Common Chemistry |
| Name | Celecoxib | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 77.98 Ų | RDKit |
| LogP | 3.5139200000000006 | RDKit |
| Molar Refractivity | 90.1122 | RDKit |
