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 | C1=CC=C(C=C1)CN2C3=C(C(N(C3=O)CCCN4C=CN=C4)C5=CC=C(C=C5)Br)C(=N2)C6=CC=CC=C6 |
|---|---|
| IUPAC Name | 1-benzyl-4-(4-bromophenyl)-5-(3-imidazol-1-ylpropyl)-3-phenyl-4H-pyrrolo[3,4-c]pyrazol-6-one |
| InChIKey | HZXBRCFEDOCBBP-UHFFFAOYSA-N |
| INCHI | 1S/C30H26BrN5O/c31-25-14-12-24(13-15-25)28-26-27(23-10-5-2-6-11-23)33-36(20-22-8-3-1-4-9-22)29(26)30(37)35(28)18-7-17-34-19-16-32-21-34/h1-6,8-16,19,21,28H,7,17-18,20H2 |
| Isomeric SMILES | C1=CC=C(C=C1)CN2C3=C(C(N(C3=O)CCCN4C=CN=C4)C5=CC=C(C=C5)Br)C(=N2)C6=CC=CC=C6 |
| PubChem CID | 78210009 |
| Molecular Weight | 552.46 |
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 | Pyrrolopyrazoles 2-heteroaryl carboxamides Bromobenzenes N-substituted imidazoles Aryl bromides Tertiary carboxylic acid amides Pyrroles Heteroaromatic compounds Lactams Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organobromides Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Phenylpyrazole - 2-heteroaryl carboxamide - Pyrrolopyrazole - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Monocyclic benzene moiety - Benzenoid - N-substituted imidazole - Heteroaromatic compound - Tertiary carboxylic acid amide - Pyrrole - Imidazole - Carboxamide group - Lactam - Azacycle - Carboxylic acid derivative - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organobromide - Organohalogen compound - Aromatic heteropolycyclic 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 | 552.500 g/mol |
|---|---|
| XLogP3 | 5.300 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 8 |
| Exact Mass | 551.132 Da |
| Monoisotopic Mass | 551.132 Da |
| Topological Polar Surface Area | 56.000 Ų |
| Heavy Atom Count | 37 |
| Formal Charge | 0 |
| Complexity | 748.000 |
| 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 |
![1-Benzyl-4-(4-bromophenyl)-5-(3-imidazol-1-ylpropyl)-3-phenyl-4H-pyrrolo[3,4-c]pyrazol-6-one - CAS No(1542066-69-2) by Aladdin Scientific](https://www.aladdinsci.com/media/catalog/product/cache/207e23213cf636ccdef205098cf3c8a3/B/1/B1268624.jpg)