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Molecule
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
Identifiers
CAS Registry Number
169590-42-5
SMILES
Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChI Key
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)
Names and Synonyms
- Celecoxib Common Name
- Benzenesulfonamide, 4-[5-(4-methylphenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]- Synonym
- 4-[5-(4-Methylphenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]benzenesulfonamide Synonym
- Celecoxib Synonym
- SC 58635 Synonym
- YM 177 Synonym
- Celebrex Synonym
- Celocoxib Synonym
- Celebra Synonym
- Celecox Synonym
- Xilebao Synonym
- Medicoxib Synonym
- Eurocox Synonym
- Onsenal Synonym
- 4-[5-(p-Tolyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]benzenesulfonamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 381.38 g/mol | CAS Common Chemistry |
| 381.3790000000001 g/mol | RDKit | |
| 381.379 g/mol | RDKit | |
| 381.372 g/mol | chempirical lib | |
| 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 |
| 3 | 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 |
| 3.5139 | RDKit | |
| Molar Refractivity | 90.1122 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1176 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 381.07588234799994 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 381.38 g/mol. Edit any field — others recompute live.
