| CAS Number | 1052617-38-5 |
| Catalog Number | AG00HAMI(AGN-PC-0WBXRS) |
| Chemical Name | 3-(difluoromethyl)-1-methyl-1H-pyrazole-5-carboxylic acid |
| IUPAC Name | 5-(difluoromethyl)-2-methylpyrazole-3-carboxylic acid |
| InChI | InChI=1S/C6H6F2N2O2/c1-10-4(6(11)12)2-3(9-10)5(7)8/h2,5H,1H3,(H,11,12) |
| InChI Key | AAHYTWRSQZFZCM-UHFFFAOYSA-N |
| MDL Number | MFCD09971822 |
| Molecular Formula | C6H6F2N2O2 |
| Molecular Weight | 176.1208 |
| SMILES | FC(c1nn(c(c1)C(=O)O)C)F |
| Synonyms | 3-(DIFLUOROMETHYL)-1-METHYL-1H-PYRAZOLE-5-CARBOXYLIC ACID,
1052617-38-5,
SCHEMBL19556297,
CTK7B7040,
ALBB-026402,
MFCD09971822,
ZINC19737080,
AKOS006313211,
TR-050526,
BB 0259995,
Y-6234,
5-(difluoromethyl)-2-methylpyrazole-3-carboxylic acid,
Z2412196480,
1H-pyrazole-5-carboxylic acid, 3-(difluoromethyl)-1-methyl-,
3-(Difluoromethyl)-1-methyl-1H-pyrazole-5-carboxylic acid, AldrichCPR,
|
| Complexity | 188 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 176.04g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 12 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 176.123g/mol |
| Monoisotopic Mass | 176.04g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 55.1A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 0.7 |
GHS Hazard and Precautionary Statements
| Symbol: | |
|
Hazard statements
|
|
|
Precautionary statements
|
|
Certificate of Analysis
Lot Number