| CAS Number | 1235440-61-5 |
| Catalog Number | AG01A8N0(AGN-PC-0WO0N5) |
| Chemical Name | 1-(propan-2-yl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid |
| IUPAC Name | 1-propan-2-yl-5-(trifluoromethyl)pyrazole-4-carboxylic acid |
| InChI | InChI=1S/C8H9F3N2O2/c1-4(2)13-6(8(9,10)11)5(3-12-13)7(14)15/h3-4H,1-2H3,(H,14,15) |
| InChI Key | CIPPUTFULIROLY-UHFFFAOYSA-N |
| MDL Number | MFCD14609239 |
| Molecular Formula | C8H9F3N2O2 |
| Molecular Weight | 222.1645 |
| SMILES | O=C(C1=C(C(F)(F)F)N(C(C)C)N=C1)O |
| Synonyms | 1-(propan-2-yl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid,
1235440-61-5,
AC1Q1Q3V,
SCHEMBL15187948,
ZINC40926108,
AKOS010516814,
MCULE-3326076160,
NE44291,
EN300-62062,
Z992716970,
|
| Complexity | 255 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 222.062g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 222.167g/mol |
| Monoisotopic Mass | 222.062g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 55.1A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.4 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number