| CAS Number | 58364-95-7 |
| Catalog Number | AG01C7GJ |
| Chemical Name | methyl 4-bromo-5-hydroxy-1-methyl-1H-pyrazole-3-carboxylate |
| IUPAC Name | methyl 4-bromo-2-methyl-3-oxo-1H-pyrazole-5-carboxylate |
| InChI | InChI=1S/C6H7BrN2O3/c1-9-5(10)3(7)4(8-9)6(11)12-2/h8H,1-2H3 |
| InChI Key | WBWZOEQCUFSYQG-UHFFFAOYSA-N |
| MDL Number | MFCD31436996 |
| Molecular Formula | C6H7BrN2O3 |
| Molecular Weight | 235.0354 |
| SMILES | COC(C1C(Br)=C(O)N(C)N=1)=O |
| Synonyms | methyl 4-bromo-5-hydroxy-1-methyl-1H-pyrazole-3-carboxylate,
58364-95-7,
ZINC584659041,
|
| Complexity | 274 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 233.964g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 12 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 235.037g/mol |
| Monoisotopic Mass | 233.964g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 58.6A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 0.9 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number