| Canonical Smiles | CCOC(=O)C(C)N1C=C(C=N1)Cl |
|---|---|
| IUPAC Name | ethyl 2-(4-chloropyrazol-1-yl)propanoate |
| InChIKey | VLEOASZSAMFAPY-UHFFFAOYSA-N |
| INCHI | 1S/C8H11ClN2O2/c1-3-13-8(12)6(2)11-5-7(9)4-10-11/h4-6H,3H2,1-2H3 |
| Isomeric SMILES | CCOC(=O)C(C)N1C=C(C=N1)Cl |
| PubChem CID | 23006086 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS →Lot-specific quality data. Enter your lot number to retrieve the exact COA.
Look up COA →Full quality attributes and acceptance criteria for this grade.
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 | Aryl chlorides Pyrazoles Heteroaromatic compounds Carboxylic acid esters Monocarboxylic acids and derivatives Azacyclic compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Alpha-amino acid ester - Aryl chloride - Aryl halide - Azole - Heteroaromatic compound - Pyrazole - Carboxylic acid ester - Azacycle - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Organic nitrogen compound - Organochloride - Organohalogen compound - Organonitrogen compound - Organooxygen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - 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 | 202.640 g/mol |
|---|---|
| XLogP3 | 1.700 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 4 |
| Exact Mass | 202.051 Da |
| Monoisotopic Mass | 202.051 Da |
| Topological Polar Surface Area | 44.100 Ų |
| Heavy Atom Count | 13 |
| Formal Charge | 0 |
| Complexity | 189.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
