≥95% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Store at 2-8°C Ships Wet ice 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)C1=NNC(=O)C1 |
|---|---|
| IUPAC Name | ethyl 5-oxo-1,4-dihydropyrazole-3-carboxylate |
| InChIKey | KNWNWWDKWKYUBB-UHFFFAOYSA-N |
| INCHI | 1S/C6H8N2O3/c1-2-11-6(10)4-3-5(9)8-7-4/h2-3H2,1H3,(H,8,9) |
| Isomeric SMILES | CCOC(=O)C1=NNC(=O)C1 |
| Alternate CAS | 58607-90-2 |
| NSC Number | 14668 |
| Molecular Weight | 156.14 |
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 | Organoheterocyclic compounds |
| Class | Azolines |
| Subclass | Pyrazolines |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Pyrazolones |
| Alternative Parents | Carboxylic acid esters Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Substituents | Pyrazolinone - Carboxylic acid ester - Azacycle - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Aliphatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as pyrazolones. These are compounds containing a pyrazole ring which bears a ketone. |
| External Descriptors | Not available |
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Molecular Weight | 156.140 g/mol |
|---|---|
| XLogP3 | -0.100 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 3 |
| Exact Mass | 156.053 Da |
| Monoisotopic Mass | 156.053 Da |
| Topological Polar Surface Area | 67.800 Ų |
| Heavy Atom Count | 11 |
| Formal Charge | 0 |
| Complexity | 222.000 |
| 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 |
