| CAS Number | 1454288-88-0 |
| Catalog Number | AG01EOEE(AGN-PC-3H46CD) |
| Chemical Name | Rovazolac |
| IUPAC Name | ethyl 2-[5-[4-(3-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]acetate |
| InChI | InChI=1S/C21H19F3N2O4S/c1-3-30-20(27)13-26-18(12-19(25-26)21(22,23)24)15-9-7-14(8-10-15)16-5-4-6-17(11-16)31(2,28)29/h4-12H,3,13H2,1-2H3 |
| InChI Key | ZUMNJDGBYXHASJ-UHFFFAOYSA-N |
| MDL Number | MFCD31657370 |
| Molecular Formula | C21H19F3N2O4S |
| Molecular Weight | 452.4468 |
| SMILES | CCOC(=O)Cn1c(cc(n1)C(F)(F)F)c2ccc(cc2)c3cccc(c3)S(=O)(=O)C |
| UNII | W51K389XIL |
| Synonyms | Rovazolac,
UNII-W51K389XIL,
W51K389XIL,
1454288-88-0,
Rovazolac [INN],
GTPL9625,
SCHEMBL15242823,
ALX-101,
ZUMNJDGBYXHASJ-UHFFFAOYSA-N,
example 36 [WO2013130892],
HY-109073,
A-110,
CS-0033536,
ethyl 2-(5-(3'-(methylsulfonyl)biphenyl-4-yl)-3-(trifluoromethyl)-1H-pyrazol-1-yl)acetate,
ethyl 2-[5-[4-(3-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]acetate,
Ethyl 2-(5-(3'-(methylsulfonyl)-(1,1'-biphenyl)-4-yl)-3-(trifluoromethyl)-1hpyrazol-1-yl)acetate,
ethyl 2-(5-(3'-(methylsulfonyl)-[1,1'-biphenyl]-4-yl)-3-(trifluoromethyl)-1H-pyrazol-1-yl)acetate,
|
| Complexity | 717 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 452.102g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 31 |
| Hydrogen Bond Acceptor Count | 8 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 452.448g/mol |
| Monoisotopic Mass | 452.102g/mol |
| Rotatable Bond Count | 7 |
| Topological Polar Surface Area | 86.6A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 4.1 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number