≥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 | CC1=C(C(=NN1CCC(=O)O)C)[N+](=O)[O-] |
|---|---|
| IUPAC Name | 3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoic acid |
| InChIKey | VGKCUVQITAZDAF-UHFFFAOYSA-N |
| INCHI | 1S/C8H11N3O4/c1-5-8(11(14)15)6(2)10(9-5)4-3-7(12)13/h3-4H2,1-2H3,(H,12,13) |
| Isomeric SMILES | CC1=C(C(=NN1CCC(=O)O)C)[N+](=O)[O-] |
| PubChem CID | 4137846 |
| Molecular Weight | 213.193 |
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 1,3-dipolar compounds |
| Class | Allyl-type 1,3-dipolar organic compounds |
| Subclass | Organic nitro compounds |
| Intermediate Tree Nodes | C-nitro compounds |
| Direct Parent | Nitroaromatic compounds |
| Alternative Parents | Pyrazoles Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organonitrogen compounds Organic zwitterions Organic salts Organic oxides Hydrocarbon derivatives Carbonyl compounds |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Nitroaromatic compound - Azole - Pyrazole - Heteroaromatic compound - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organic oxoazanium - Propargyl-type 1,3-dipolar organic compound - Organoheterocyclic compound - Azacycle - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organic zwitterion - Organic nitrogen compound - Organic salt - Carbonyl group - Organic oxide - Hydrocarbon derivative - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as nitroaromatic compounds. These are c-nitro compounds where the nitro group is C-substituted with an aromatic group. |
| External Descriptors | Not available |
| Molecular Weight | 213.190 g/mol |
|---|---|
| XLogP3 | 0.300 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 3 |
| Exact Mass | 213.075 Da |
| Monoisotopic Mass | 213.075 Da |
| Topological Polar Surface Area | 101.000 Ų |
| Heavy Atom Count | 15 |
| Formal Charge | 0 |
| Complexity | 265.000 |
| 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 |
