| CAS Number | 318469-34-0 |
| Catalog Number | AG00IYCQ(AGN-PC-0WAUFB) |
| Chemical Name | [5-[(4-chlorophenyl)sulfonyl]-1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]methanol |
| IUPAC Name | [5-(4-chlorophenyl)sulfonyl-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanol |
| InChI | InChI=1S/C12H10ClF3N2O3S/c1-18-11(9(6-19)10(17-18)12(14,15)16)22(20,21)8-4-2-7(13)3-5-8/h2-5,19H,6H2,1H3 |
| InChI Key | LBMPEPGKXYHIAZ-UHFFFAOYSA-N |
| MDL Number | MFCD00172660 |
| Molecular Formula | C12H10ClF3N2O3S |
| Molecular Weight | 354.7326 |
| SMILES | ClC2(=CC=C(S(=O)(=O)C=1(N(N=C(C=1CO)C(F)(F)F)C))C=C2) |
| Synonyms | 318469-34-0,
[5-[(4-chlorophenyl)sulfonyl]-1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]methanol,
[5-(4-chlorobenzenesulfonyl)-1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]methanol,
AC1LRWV0,
Bionet1_000925,
HMS570K07,
KS-00001XFU,
ZINC1391464,
ZX-AP006031,
MFCD00172660,
PC6338,
AKOS005092504,
5G-351S,
MCULE-5478530279,
[5-(4-chlorobenzenesulfonyl)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanol,
[5-(4-chlorophenyl)sulfonyl-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanol,
ZINC01391464,
CID1478787,
|
| Complexity | 489 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 354.005g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 22 |
| Hydrogen Bond Acceptor Count | 7 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 354.728g/mol |
| Monoisotopic Mass | 354.005g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 80.6A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number