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(=O)N(N1C)C2=CC=CC=C2)NC(=O)C3=C(C=CC(=C3)[N+](=O)[O-])Cl |
|---|---|
| IUPAC Name | 2-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-nitrobenzamide |
| InChIKey | CJEOISTZLVDNHH-UHFFFAOYSA-N |
| INCHI | 1S/C18H15ClN4O4/c1-11-16(18(25)22(21(11)2)12-6-4-3-5-7-12)20-17(24)14-10-13(23(26)27)8-9-15(14)19/h3-10H,1-2H3,(H,20,24) |
| Molecular Weight | 386.8 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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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 | 2-halobenzoic acids and derivatives Benzamides Nitrobenzenes Benzoyl derivatives Nitroaromatic compounds Chlorobenzenes Pyrazolones Aryl chlorides Vinylogous halides Vinylogous amides Heteroaromatic compounds Secondary carboxylic acid amides Lactams Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Organic oxoazanium compounds Hydrocarbon derivatives Organic oxides Organic zwitterions Organochlorides Organonitrogen compounds Organooxygen compounds Organopnictogen compounds |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Phenylpyrazole - 2-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - Benzamide - Benzoic acid or derivatives - Nitrobenzene - Nitroaromatic compound - Benzoyl - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Pyrazolinone - Benzenoid - Vinylogous halide - Vinylogous amide - Heteroaromatic compound - Organic nitro compound - Secondary carboxylic acid amide - Carboxamide group - C-nitro compound - Lactam - Organic 1,3-dipolar compound - Azacycle - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Carboxylic acid derivative - Organic zwitterion - Hydrocarbon derivative - Organic oxide - Organohalogen compound - Organochloride - Organopnictogen compound - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - 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 | 386.800 g/mol |
|---|---|
| XLogP3 | 3.500 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 3 |
| Exact Mass | 386.078 Da |
| Monoisotopic Mass | 386.078 Da |
| Topological Polar Surface Area | 98.500 Ų |
| Heavy Atom Count | 27 |
| Formal Charge | 0 |
| Complexity | 656.000 |
| 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 |
