| CAS Number | 1373611-91-6 |
| Catalog Number | AG01BV63 |
| Chemical Name | 5-chloro-3-ethyl-1H-pyrazole-4-carboxylic acid |
| IUPAC Name | 3-chloro-5-ethyl-1H-pyrazole-4-carboxylic acid |
| InChI | InChI=1S/C6H7ClN2O2/c1-2-3-4(6(10)11)5(7)9-8-3/h2H2,1H3,(H,8,9)(H,10,11) |
| InChI Key | SIMOVTFGQWYFFT-UHFFFAOYSA-N |
| MDL Number | MFCD22066582 |
| Molecular Formula | C6H7ClN2O2 |
| Molecular Weight | 174.5850 |
| SMILES | CCC1C(C(O)=O)=C(Cl)NN=1 |
| Synonyms | 5-chloro-3-ethyl-1H-pyrazole-4-carboxylic acid,
1373611-91-6,
ZINC82399249,
|
| Complexity | 165 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 174.02g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 11 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 174.584g/mol |
| Monoisotopic Mass | 174.02g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 66A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.5 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number