| Canonical Smiles | CC1=NN(C(=C1)N)CC(=O)OC |
|---|---|
| IUPAC Name | methyl 2-(5-amino-3-methylpyrazol-1-yl)acetate |
| InChIKey | XDWSYJRFBGRNMZ-UHFFFAOYSA-N |
| INCHI | 1S/C7H11N3O2/c1-5-3-6(8)10(9-5)4-7(11)12-2/h3H,4,8H2,1-2H3 |
| Molecular Weight | 169.180 |
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic acids and derivatives |
| Class | Carboxylic acids and derivatives |
| Subclass | Amino acids, peptides, and analogues |
| Intermediate Tree Nodes | Amino acids and derivatives - Alpha amino acids and derivatives |
| Direct Parent | Alpha amino acid esters |
| Alternative Parents | Pyrazoles Methyl esters Heteroaromatic compounds Monocarboxylic acids and derivatives Azacyclic compounds Primary amines Organic oxides Hydrocarbon derivatives Carbonyl compounds |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Alpha-amino acid ester - Azole - Heteroaromatic compound - Methyl ester - Pyrazole - Carboxylic acid ester - Monocarboxylic acid or derivatives - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Primary amine - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organic oxygen compound - Amine - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as alpha amino acid esters. These are ester derivatives of alpha amino acids. |
| External Descriptors | Not available |
| Molecular Weight | 169.180 g/mol |
|---|---|
| XLogP3 | 0.300 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 3 |
| Exact Mass | 169.085 Da |
| Monoisotopic Mass | 169.085 Da |
| Topological Polar Surface Area | 70.100 Ų |
| Heavy Atom Count | 12 |
| Formal Charge | 0 |
| Complexity | 174.000 |
| 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 |
