≥95% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Room temperature 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 | CC(=O)C1CC(=NN1C2=CC=CC=C2)C(=O)O |
|---|---|
| IUPAC Name | 3-acetyl-2-phenyl-3,4-dihydropyrazole-5-carboxylic acid |
| InChIKey | ABTIPMDRAIMXRS-UHFFFAOYSA-N |
| INCHI | 1S/C12H12N2O3/c1-8(15)11-7-10(12(16)17)13-14(11)9-5-3-2-4-6-9/h2-6,11H,7H2,1H3,(H,16,17) |
| Isomeric SMILES | CC(=O)C1CC(=NN1C2=CC=CC=C2)C(=O)O |
| PubChem CID | 47003005 |
| Molecular Weight | 232.23 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS →Lot-specific quality data. Enter your lot number to retrieve the exact COA.
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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 | Phenylpyrazoles |
| Alternative Parents | Benzene and substituted derivatives Pyrazolines N-alkylated hydrazones Ketones Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Phenylpyrazole - Monocyclic benzene moiety - Benzenoid - Pyrazoline - Ketone - N-alkylated hydrazone - Carboxylic acid derivative - Carboxylic acid - Hydrazone - Monocarboxylic acid or derivatives - Azacycle - Organic oxygen compound - Carbonyl group - Organonitrogen compound - Organooxygen compound - Organic oxide - Hydrocarbon derivative - Organic nitrogen compound - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as phenylpyrazoles. These are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl group. |
| External Descriptors | Not available |
| Molecular Weight | 232.230 g/mol |
|---|---|
| XLogP3 | 1.300 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 3 |
| Exact Mass | 232.085 Da |
| Monoisotopic Mass | 232.085 Da |
| Topological Polar Surface Area | 70.000 Ų |
| Heavy Atom Count | 17 |
| Formal Charge | 0 |
| Complexity | 359.000 |
| 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 |
