| Canonical Smiles | CN1C(=O)C(=CN1)C(=O)O |
|---|---|
| IUPAC Name | 2-methyl-3-oxo-1H-pyrazole-4-carboxylic acid |
| InChIKey | HOZYZKCJNAKAIR-UHFFFAOYSA-N |
| INCHI | 1S/C5H6N2O3/c1-7-4(8)3(2-6-7)5(9)10/h2,6H,1H3,(H,9,10) |
| Isomeric SMILES | CN1C(=O)C(=CN1)C(=O)O |
| Alternate CAS | 1255352-25-0 |
| PubChem CID | 70173005 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Azoles |
| Subclass | Pyrazoles |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Pyrazole carboxylic acids and derivatives |
| Alternative Parents | Pyrazolones Vinylogous amides Heteroaromatic compounds Lactams Carboxylic acids Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Pyrazole-4-carboxylic acid or derivatives - Pyrazolinone - Heteroaromatic compound - Vinylogous amide - Lactam - Azacycle - Carboxylic acid - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as pyrazole carboxylic acids and derivatives. These are heterocyclic compounds containing a pyrazole ring in which a hydrogen atom is replaced by a carboxylic acid group. |
| External Descriptors | Not available |
| Molecular Weight | 142.110 g/mol |
|---|---|
| XLogP3 | 0.200 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 1 |
| Exact Mass | 142.038 Da |
| Monoisotopic Mass | 142.038 Da |
| Topological Polar Surface Area | 69.600 Ų |
| Heavy Atom Count | 10 |
| Formal Charge | 0 |
| Complexity | 221.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
