| CAS Number | 1174308-83-8 |
| Catalog Number | AG00HDYR(AGN-PC-0WCV29) |
| Chemical Name | 5-(difluoromethyl)-1-methyl-1H-pyrazole-3-carboxylic acid |
| IUPAC Name | 5-(difluoromethyl)-1-methylpyrazole-3-carboxylic acid |
| InChI | InChI=1S/C6H6F2N2O2/c1-10-4(5(7)8)2-3(9-10)6(11)12/h2,5H,1H3,(H,11,12) |
| InChI Key | XJZOYEUCGIXABG-UHFFFAOYSA-N |
| MDL Number | MFCD10700224 |
| Molecular Formula | C6H6F2N2O2 |
| Molecular Weight | 176.1208 |
| SMILES | CN1C(C(F)F)=CC(C(O)=O)=N1 |
| Synonyms | 5-(difluoromethyl)-1-methyl-1H-pyrazole-3-carboxylic acid,
1174308-83-8,
SCHEMBL16344201,
ALBB-026400,
ZX-AN024912,
FCH882559,
MFCD10700224,
ZINC20442847,
AKOS006305600,
1H-pyrazole-3-carboxylic acid, 5-(difluoromethyl)-1-methyl-,
T1347,
5-(difluoromethyl)-1-methylpyrazole-3-carboxylic acid,
|
| 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
Certificate of Analysis
Lot Number