| CAS Number | 137343-52-3 |
| Catalog Number | AG01A3GM(AGN-PC-041WOT) |
| Chemical Name | 3-Chloro-1-methyl-1H-pyrazole-4-carboxylic acid |
| IUPAC Name | 3-chloro-1-methylpyrazole-4-carboxylic acid |
| InChI | InChI=1S/C5H5ClN2O2/c1-8-2-3(5(9)10)4(6)7-8/h2H,1H3,(H,9,10) |
| InChI Key | OBOOPWDQTYAVEJ-UHFFFAOYSA-N |
| MDL Number | MFCD20645782 |
| Molecular Formula | C5H5ClN2O2 |
| Molecular Weight | 160.5584 |
| SMILES | Cn1nc(c(c1)C(=O)O)Cl |
| Synonyms | 3-chloro-1-methyl-1H-pyrazole-4-carboxylic acid,
137343-52-3,
SCHEMBL6249101,
CHEMBL2287213,
OBOOPWDQTYAVEJ-UHFFFAOYSA-N,
ZINC82405229,
AKOS022714852,
MCULE-6978988518,
3-Chloro-1-methylpyrazole-4-carboxylic Acid,
1-Methyl-3-chloro-1H-pyrazole-4-carboxylic acid,
Z1695922954,
|
| Complexity | 153 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 160.004g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 10 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 160.557g/mol |
| Monoisotopic Mass | 160.004g/mol |
| Rotatable Bond Count | 1 |
| 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