| Canonical Smiles | CCOC(=O)C1=C(N(N=C1C)C2=NNC(=O)C=C2)C |
|---|---|
| IUPAC Name | ethyl 3,5-dimethyl-1-(6-oxo-1H-pyridazin-3-yl)pyrazole-4-carboxylate |
| InChIKey | HWSDKVLJYSBQQV-UHFFFAOYSA-N |
| INCHI | 1S/C12H14N4O3/c1-4-19-12(18)11-7(2)15-16(8(11)3)9-5-6-10(17)14-13-9/h5-6H,4H2,1-3H3,(H,14,17) |
| Isomeric SMILES | CCOC(=O)C1=C(N(N=C1C)C2=NNC(=O)C=C2)C |
| PubChem CID | 2766283 |
| Molecular Weight | 262.27 |
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 | Pyridazinones Vinylogous amides Heteroaromatic compounds Lactams Carboxylic acid esters Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Pyrazole-4-carboxylic acid or derivatives - Pyridazinone - Pyridazine - Heteroaromatic compound - Vinylogous amide - Carboxylic acid ester - Lactam - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Azacycle - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organic nitrogen 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 | 262.260 g/mol |
|---|---|
| XLogP3 | 0.700 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 4 |
| Exact Mass | 262.107 Da |
| Monoisotopic Mass | 262.107 Da |
| Topological Polar Surface Area | 85.600 Ų |
| Heavy Atom Count | 19 |
| Formal Charge | 0 |
| Complexity | 446.000 |
| 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 |
