| CAS Number | 170570-01-1 |
| Catalog Number | AG00ADGF(AGN-PC-0Q9P7W) |
| Chemical Name | 4-Desmethyl-3-methyl Celecoxib |
| IUPAC Name | 4-[5-(3-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide |
| InChI | InChI=1S/C17H14F3N3O2S/c1-11-3-2-4-12(9-11)15-10-16(17(18,19)20)22-23(15)13-5-7-14(8-6-13)26(21,24)25/h2-10H,1H3,(H2,21,24,25) |
| InChI Key | MPVPOTMPKLOUHZ-UHFFFAOYSA-N |
| MDL Number | MFCD21363467 |
| Molecular Formula | C17H14F3N3O2S |
| Molecular Weight | 381.3722 |
| SMILES | CC1=CC=CC(=C1)C2=CC(=NN2C3=CC=C(C=C3)S(=O)(=O)N)C(F)(F)F |
| Synonyms | 170570-01-1,
4-Desmethyl-3-methyl Celecoxib,
CHEMBL29923,
4-[5-(3-methylphenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]benzene-1-sulfonamide,
Celecoxib Impurity A,
SCHEMBL6005089,
KS-00002BHM,
DTXSID60436720,
BDBM50057567,
ZINC13761811,
4-[5-(3-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide,
SS-5118,
FT-0666219,
4-(5-m-Tolyl-3-trifluoromethyl-pyrazol-1-yl)-benzenesulfonamide,
4-[3-(Trifluoromethyl)-5-(m-tolyl)-1H-pyrazole-1-yl]benzenesulfonamide,
4-[5-(3-Methylphenyl)-3-trifluoromethyl-1H-pyrazol-1-yl]benzenesulfonamide,
4-[5-(3-methylphenyl)-3-(trifluoromethyl)-1h-pyrazol-1-yl]benzenesulfonamide,
Celecoxib EP Impurity A,
CID10199832,
|
| Complexity | 585 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 381.076g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 26 |
| Hydrogen Bond Acceptor Count | 7 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 381.373g/mol |
| Monoisotopic Mass | 381.076g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 86.4A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.4 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number