for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
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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(=S)NC(=O)C3=CC=C(O3)Br |
|---|---|
| IUPAC Name | 5-bromo-N-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamothioyl]furan-2-carboxamide |
| InChIKey | VDIKITJHODAPDS-UHFFFAOYSA-N |
| INCHI | 1S/C17H15BrN4O3S/c1-10-14(16(24)22(21(10)2)11-6-4-3-5-7-11)19-17(26)20-15(23)12-8-9-13(18)25-12/h3-9H,1-2H3,(H2,19,20,23,26) |
| Molecular Weight | 435.3 |
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 | Furoic acid and derivatives Pyrazolones Aryl bromides Benzene and substituted derivatives Vinylogous amides Heteroaromatic compounds Thioureas Lactams Oxacyclic compounds Azacyclic compounds Carboxylic acids and derivatives Hydrocarbon derivatives Organic oxides Organobromides Organonitrogen compounds Organooxygen compounds Organopnictogen compounds |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Phenylpyrazole - Furoic acid or derivatives - Aryl bromide - Aryl halide - Monocyclic benzene moiety - Pyrazolinone - Benzenoid - Furan - Heteroaromatic compound - Vinylogous amide - Thiourea - Lactam - Carboxylic acid derivative - Azacycle - Oxacycle - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organobromide - Organohalogen compound - Organopnictogen compound - Organic oxygen 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 | 435.300 g/mol |
|---|---|
| XLogP3 | 4.200 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 3 |
| Exact Mass | 434.005 Da |
| Monoisotopic Mass | 434.005 Da |
| Topological Polar Surface Area | 110.000 Ų |
| Heavy Atom Count | 26 |
| Formal Charge | 0 |
| Complexity | 635.000 |
| 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 |
