| CAS Number | 1226890-61-4 |
| Catalog Number | AG01EKL1 |
| Chemical Name | 1-methyl-3-(pentafluoroethyl)-4-(trifluoromethyl)-1H-pyrazole-5-carboxylic acid |
| IUPAC Name | 2-methyl-5-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole-3-carboxylic acid |
| InChI | InChI=1S/C8H4F8N2O2/c1-18-3(5(19)20)2(7(11,12)13)4(17-18)6(9,10)8(14,15)16/h1H3,(H,19,20) |
| InChI Key | NQACFNIHDULWSY-UHFFFAOYSA-N |
| MDL Number | MFCD30531090 |
| Molecular Formula | C8H4F8N2O2 |
| Molecular Weight | 312.1168 |
| SMILES | CN1C(C(O)=O)=C(C(F)(F)F)C(C(C(F)(F)F)(F)F)=N1 |
| Synonyms | 1-methyl-3-(pentafluoroethyl)-4-(trifluoromethyl)-1H-pyrazole-5-carboxylic acid,
SCHEMBL2362708,
NQACFNIHDULWSY-UHFFFAOYSA-N,
ZINC118725405,
1-methyl-3-pentafluoroethyl-4-trifluoromethyl-1H-pyrazole-5-carboxylic acid,
1-METHYL-3-(PERFLUOROETHYL)-4-(TRIFLUOROMETHYL)-1H-PYRAZOLE-5-CARBOXYLIC ACID,
1226890-61-4,
|
| Complexity | 393 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 312.015g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 20 |
| Hydrogen Bond Acceptor Count | 11 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 312.119g/mol |
| Monoisotopic Mass | 312.015g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 55.1A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.6 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number