| CAS Number | 1401562-12-6 |
| Catalog Number | AG00HVRH(AGN-PC-0WD3JK) |
| Chemical Name | 3-(Ethoxycarbonyl)-1H-pyrazole-5-carboxylic acid |
| IUPAC Name | 5-ethoxycarbonyl-1H-pyrazole-3-carboxylic acid |
| InChI | InChI=1S/C7H8N2O4/c1-2-13-7(12)5-3-4(6(10)11)8-9-5/h3H,2H2,1H3,(H,8,9)(H,10,11) |
| InChI Key | SUQSZNZPCNIEFJ-UHFFFAOYSA-N |
| MDL Number | MFCD21332838 |
| Molecular Formula | C7H8N2O4 |
| Molecular Weight | 184.1494 |
| SMILES | O=C(C1=CC(C(OCC)=O)=NN1)O |
| Synonyms | 3-(Ethoxycarbonyl)-1H-pyrazole-5-carboxylic acid,
1401562-12-6,
DTXSID50857001,
ZINC95628370,
AKOS022174391,
AJ-133037,
AX8260650,
5-(Ethoxycarbonyl)-1H-pyrazole-3-carboxylic acid,
|
| Complexity | 219 |
| 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 | 4 |
| Topological Polar Surface Area | 92.3A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 0.6 |
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Certificate of Analysis
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