| Canonical Smiles | COC(=O)C1=CN(N=C1C(=O)OC)C2=CC=CC=C2 |
|---|---|
| IUPAC Name | dimethyl 1-phenylpyrazole-3,4-dicarboxylate |
| InChIKey | VABYYEHSSHPDRI-UHFFFAOYSA-N |
| INCHI | 1S/C13H12N2O4/c1-18-12(16)10-8-15(9-6-4-3-5-7-9)14-11(10)13(17)19-2/h3-8H,1-2H3 |
| Molecular Weight | 260.240 |
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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 | Phenylpyrazoles |
| Alternative Parents | Pyrazole carboxylic acids and derivatives Dicarboxylic acids and derivatives Benzene and substituted derivatives Vinylogous amides Methyl esters Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Phenylpyrazole - Pyrazole-5-carboxylic acid or derivatives - Pyrazole-3-carboxylic acid or derivatives - Pyrazole-4-carboxylic acid or derivatives - Monocyclic benzene moiety - Dicarboxylic acid or derivatives - Benzenoid - Heteroaromatic compound - Methyl ester - Vinylogous amide - Carboxylic acid ester - Azacycle - Carboxylic acid derivative - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as phenylpyrazoles. These are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl group. |
| External Descriptors | Not available |
| Molecular Weight | 260.240 g/mol |
|---|---|
| XLogP3 | 1.900 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 5 |
| Exact Mass | 260.08 Da |
| Monoisotopic Mass | 260.08 Da |
| Topological Polar Surface Area | 70.400 Ų |
| Heavy Atom Count | 19 |
| Formal Charge | 0 |
| Complexity | 342.000 |
| 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 |
