| Canonical Smiles | CNC(=O)C1=CNN=C1 |
|---|---|
| IUPAC Name | N-methyl-1H-pyrazole-4-carboxamide |
| InChIKey | KYHLCISBAUJJDH-UHFFFAOYSA-N |
| INCHI | 1S/C5H7N3O/c1-6-5(9)4-2-7-8-3-4/h2-3H,1H3,(H,6,9)(H,7,8) |
| Isomeric SMILES | CNC(=O)C1=CNN=C1 |
| Molecular Weight | 125.131 |
| Reaxy-Rn | 23208263 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=23208263&ln= |
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 | Pyrazole carboxylic acids and derivatives |
| Direct Parent | Pyrazole-4-carboxamides |
| Alternative Parents | Vinylogous amides Heteroaromatic compounds Secondary carboxylic acid amides Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Pyrazole-4-carboxamide - Heteroaromatic compound - Vinylogous amide - Secondary carboxylic acid amide - Carboxamide group - Azacycle - 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-4-carboxamides. These are compounds containing a pyrazole ring that carries a carboxamide group at the 4-position. |
| External Descriptors | Not available |
| Molecular Weight | 125.130 g/mol |
|---|---|
| XLogP3 | -0.500 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 1 |
| Exact Mass | 125.059 Da |
| Monoisotopic Mass | 125.059 Da |
| Topological Polar Surface Area | 57.800 Ų |
| Heavy Atom Count | 9 |
| Formal Charge | 0 |
| Complexity | 115.000 |
| 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 |
