| CAS Number | 1172798-36-5 |
| Catalog Number | AG019D63(AGN-PC-0WBSHK) |
| Chemical Name | 5-(methoxycarbonyl)-1-methyl-1H-pyrazole-4-carboxylic acid |
| IUPAC Name | 5-methoxycarbonyl-1-methylpyrazole-4-carboxylic acid |
| InChI | InChI=1S/C7H8N2O4/c1-9-5(7(12)13-2)4(3-8-9)6(10)11/h3H,1-2H3,(H,10,11) |
| InChI Key | VHDXJWTUORNBEB-UHFFFAOYSA-N |
| MDL Number | MFCD09473451 |
| Molecular Formula | C7H8N2O4 |
| Molecular Weight | 184.1494 |
| SMILES | COC(C1N(C)N=CC=1C(O)=O)=O |
| Synonyms | 5-(methoxycarbonyl)-1-methyl-1H-pyrazole-4-carboxylic acid,
1172798-36-5,
5-(methoxycarbonyl)-1-methylpyrazole-4-carboxylic acid,
BBL008607,
FCH868803,
MFCD09473451,
SBB024854,
STK351799,
ZINC12396148,
AKOS005167631,
MCULE-8886581166,
DA-15065,
BB 0261855,
FT-0704212,
H5240,
EN300-231407,
5-Methoxycarbonyl-1-methyl-pyrazole-4-carboxylic acid,
|
| 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 | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 184.151g/mol |
| Monoisotopic Mass | 184.048g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 81.4A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | -0.1 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number