| CAS Number | 1703774-35-9 |
| Catalog Number | AG019RXO(AGN-PC-0WO3MZ) |
| Chemical Name | 5-(difluoromethyl)-3-methyl-1H-pyrazole-4-carboxylic acid |
| IUPAC Name | 3-(difluoromethyl)-5-methyl-1H-pyrazole-4-carboxylic acid |
| InChI | InChI=1S/C6H6F2N2O2/c1-2-3(6(11)12)4(5(7)8)10-9-2/h5H,1H3,(H,9,10)(H,11,12) |
| InChI Key | VCVMMDKNWZFRIP-UHFFFAOYSA-N |
| MDL Number | MFCD21602446 |
| Molecular Formula | C6H6F2N2O2 |
| Molecular Weight | 176.1208 |
| SMILES | CC1C(C(O)=O)=C(C(F)F)NN=1 |
| Synonyms | 5-(difluoromethyl)-3-methyl-1H-pyrazole-4-carboxylic acid,
1703774-35-9,
3-(difluoromethyl)-5-methyl-1H-pyrazole-4-carboxylic acid,
SCHEMBL21152,
ZINC74942714,
AKOS026727273,
MCULE-7267371892,
NE58978,
CS-0077351,
Z1696822353,
|
| 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 | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 176.123g/mol |
| Monoisotopic Mass | 176.04g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 66A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 0.8 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number