≥97% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Room temperature Ships 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 | C1=CN(C=C1)C2=C(C=NN2C3=C(C=C(C=C3)F)F)C(=O)O |
|---|---|
| IUPAC Name | 1-(2,4-difluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxylic acid |
| InChIKey | KWJGSRHIXMQDJU-UHFFFAOYSA-N |
| INCHI | 1S/C14H9F2N3O2/c15-9-3-4-12(11(16)7-9)19-13(18-5-1-2-6-18)10(8-17-19)14(20)21/h1-8H,(H,20,21) |
| Isomeric SMILES | C1=CN(C=C1)C2=C(C=NN2C3=C(C=C(C=C3)F)F)C(=O)O |
| PubChem CID | 51048745 |
| Molecular Weight | 289.24 |
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 | Azoles |
| Subclass | Pyrazoles |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Phenylpyrazoles |
| Alternative Parents | Pyrazole carboxylic acids and derivatives Fluorobenzenes Substituted pyrroles Aryl fluorides Vinylogous amides Heteroaromatic compounds Carboxylic acids Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Phenylpyrazole - Pyrazole-4-carboxylic acid or derivatives - Fluorobenzene - Halobenzene - Aryl halide - Benzenoid - Substituted pyrrole - Monocyclic benzene moiety - Aryl fluoride - Heteroaromatic compound - Vinylogous amide - Pyrrole - Azacycle - Carboxylic acid derivative - Carboxylic acid - Organohalogen compound - Organic nitrogen compound - Organic oxide - Hydrocarbon derivative - Organic oxygen compound - Organofluoride - Organonitrogen compound - Organooxygen 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 | 289.240 g/mol |
|---|---|
| XLogP3 | 2.400 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 3 |
| Exact Mass | 289.066 Da |
| Monoisotopic Mass | 289.066 Da |
| Topological Polar Surface Area | 60.100 Ų |
| Heavy Atom Count | 21 |
| Formal Charge | 0 |
| Complexity | 392.000 |
| 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 |
