| CAS Number | 1170923-24-6 |
| Catalog Number | AG01AOBO(AGN-PC-0WBBS4) |
| Chemical Name | 3-(methoxycarbonyl)-1-methyl-1H-pyrazole-4-carboxylic acid |
| IUPAC Name | 3-methoxycarbonyl-1-methylpyrazole-4-carboxylic acid |
| InChI | InChI=1S/C7H8N2O4/c1-9-3-4(6(10)11)5(8-9)7(12)13-2/h3H,1-2H3,(H,10,11) |
| InChI Key | VKKACJSFTZECGB-UHFFFAOYSA-N |
| MDL Number | MFCD09473413 |
| Molecular Formula | C7H8N2O4 |
| Molecular Weight | 184.1494 |
| SMILES | COC(C1C(C(O)=O)=CN(C)N=1)=O |
| Synonyms | 3-(methoxycarbonyl)-1-methyl-1H-pyrazole-4-carboxylic acid,
1170923-24-6,
3-(methoxycarbonyl)-1-methylpyrazole-4-carboxylic acid,
FCH868798,
MFCD09473413,
SBB024838,
STK351784,
ZINC12396117,
AKOS005167630,
MCULE-3571944496,
BB 0261856,
ST45127936,
EN300-231398,
|
| 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 |
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Certificate of Analysis
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