| CAS Number | 198135-11-4 |
| Catalog Number | AG01DTD4(AGN-PC-0O6SM4) |
| Chemical Name | 4-(Methoxycarbonyl)-5-methyl-1h-pyrazole-3-carboxylic acid |
| IUPAC Name | 4-methoxycarbonyl-5-methyl-1H-pyrazole-3-carboxylic acid |
| InChI | InChI=1S/C7H8N2O4/c1-3-4(7(12)13-2)5(6(10)11)9-8-3/h1-2H3,(H,8,9)(H,10,11) |
| InChI Key | NGRRYHBWFLFQBW-UHFFFAOYSA-N |
| MDL Number | MFCD20655986 |
| Molecular Formula | C7H8N2O4 |
| Molecular Weight | 184.1494 |
| SMILES | COC(=O)C=1C(=NNC1C)C(=O)O |
| Synonyms | 198135-11-4,
4-(METHOXYCARBONYL)-5-METHYL-1H-PYRAZOLE-3-CARBOXYLIC ACID,
AKOS034119713,
5-Methyl-1H-pyrazole-3,4-dicarboxylic acid 4-methyl ester,
1H-Pyrazole-3,4-dicarboxylic acid, 5-methyl-, 4-methyl ester,
InChI=1/C7H8N2O4/c1-3-4(7(12)13-2)5(6(10)11)9-8-3/h1-2H3,(H,8,9)(H,10,11,
|
| Complexity | 231 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 184.048g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 184.151g/mol |
| Monoisotopic Mass | 184.048g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 92.3A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 0.3 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number