≥95% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Room temperature,Desiccated,Cool Ships Normal Check lot-specific COA for exact specifications.
SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.
Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
| Canonical Smiles | CCOC(=O)CN1C=C(C=N1)[N+](=O)[O-] |
|---|---|
| IUPAC Name | ethyl 2-(4-nitropyrazol-1-yl)acetate |
| InChIKey | XDEFHGLUBFLYGV-UHFFFAOYSA-N |
| INCHI | 1S/C7H9N3O4/c1-2-14-7(11)5-9-4-6(3-8-9)10(12)13/h3-4H,2,5H2,1H3 |
| Isomeric SMILES | CCOC(=O)CN1C=C(C=N1)[N+](=O)[O-] |
| PubChem CID | 668285 |
| Molecular Weight | 199.17 |
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 | Nitroaromatic compounds Pyrazoles Heteroaromatic compounds Carboxylic acid esters Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Alpha-amino acid ester - Nitroaromatic compound - Azole - Pyrazole - Heteroaromatic compound - Carboxylic acid ester - C-nitro compound - Organic nitro compound - Monocarboxylic acid or derivatives - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organoheterocyclic compound - Azacycle - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxygen compound - Carbonyl group - Organopnictogen compound - Organic nitrogen compound - Organic oxide - 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 | 199.160 g/mol |
|---|---|
| XLogP3 | 0.500 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 4 |
| Exact Mass | 199.059 Da |
| Monoisotopic Mass | 199.059 Da |
| Topological Polar Surface Area | 89.900 Ų |
| Heavy Atom Count | 14 |
| Formal Charge | 0 |
| Complexity | 227.000 |
| 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 |
