| Canonical Smiles | CCOC(=O)C1=C(N(N=C1)CCO)C |
|---|---|
| IUPAC Name | ethyl 1-(2-hydroxyethyl)-5-methylpyrazole-4-carboxylate |
| InChIKey | RZTFYRNOWNLPHO-UHFFFAOYSA-N |
| INCHI | 1S/C9H14N2O3/c1-3-14-9(13)8-6-10-11(4-5-12)7(8)2/h6,12H,3-5H2,1-2H3 |
| Molecular Weight | 198.220 |
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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 | Vinylogous amides Heteroaromatic compounds Carboxylic acid esters Azacyclic compounds Alkanolamines Primary alcohols Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Pyrazole-4-carboxylic acid or derivatives - Vinylogous amide - Heteroaromatic compound - Carboxylic acid ester - Azacycle - Carboxylic acid derivative - Alkanolamine - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Primary alcohol - Organooxygen compound - Organonitrogen compound - Alcohol - Hydrocarbon derivative - 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 | 198.220 g/mol |
|---|---|
| XLogP3 | 0.100 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 5 |
| Exact Mass | 198.1 Da |
| Monoisotopic Mass | 198.1 Da |
| Topological Polar Surface Area | 64.400 Ų |
| Heavy Atom Count | 14 |
| Formal Charge | 0 |
| Complexity | 198.000 |
| 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 |
