| Canonical Smiles | C1=CC(=CC=C1N2C(=C(C=N2)C(=O)N)N)Br |
|---|---|
| IUPAC Name | 5-amino-1-(4-bromophenyl)pyrazole-4-carboxamide |
| InChIKey | VFSFMIAZKJKJQW-UHFFFAOYSA-N |
| INCHI | 1S/C10H9BrN4O/c11-6-1-3-7(4-2-6)15-9(12)8(5-14-15)10(13)16/h1-5H,12H2,(H2,13,16) |
| Molecular Weight | 281.11 |
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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 | Pyrazole-4-carboxamides Bromobenzenes Aryl bromides Vinylogous amides Heteroaromatic compounds Primary carboxylic acid amides Amino acids and derivatives Azacyclic compounds Primary amines Organooxygen compounds Organobromides Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Phenylpyrazole - Pyrazole-4-carboxamide - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Vinylogous amide - Amino acid or derivatives - Primary carboxylic acid amide - Carboxamide group - Azacycle - Carboxylic acid derivative - Organohalogen compound - Organooxygen compound - Organic nitrogen compound - Primary amine - Amine - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organobromide - Organonitrogen 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 | 281.110 g/mol |
|---|---|
| XLogP3 | 1.700 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 2 |
| Exact Mass | 279.996 Da |
| Monoisotopic Mass | 279.996 Da |
| Topological Polar Surface Area | 86.900 Ų |
| Heavy Atom Count | 16 |
| Formal Charge | 0 |
| Complexity | 268.000 |
| 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 |
