| Canonical Smiles | CC1=CC(=O)NN1C |
|---|---|
| IUPAC Name | 2,3-dimethyl-1H-pyrazol-5-one |
| InChIKey | ZITWSNQLWBKRBT-UHFFFAOYSA-N |
| INCHI | 1S/C5H8N2O/c1-4-3-5(8)6-7(4)2/h3H,1-2H3,(H,6,8) |
| Isomeric SMILES | CC1=CC(=O)NN1C |
| Alternate CAS | 3201-28-3 |
| PubChem CID | 574489 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Azolines |
| Subclass | Pyrazolines |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Pyrazolones |
| Alternative Parents | Vinylogous amides Pyrazoles Heteroaromatic compounds Lactams Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Pyrazolinone - Heteroaromatic compound - Vinylogous amide - Pyrazole - Azole - Lactam - Azacycle - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as pyrazolones. These are compounds containing a pyrazole ring which bears a ketone. |
| External Descriptors | Not available |
| Molecular Weight | 112.130 g/mol |
|---|---|
| XLogP3 | 0.200 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 0 |
| Exact Mass | 112.064 Da |
| Monoisotopic Mass | 112.064 Da |
| Topological Polar Surface Area | 32.299 Ų |
| Heavy Atom Count | 8 |
| Formal Charge | 0 |
| Complexity | 151.000 |
| 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 |
