| Canonical Smiles | C1=CC=C(C=C1)C2=NNC(=C2)Br |
|---|---|
| IUPAC Name | 5-bromo-3-phenyl-1H-pyrazole |
| InChIKey | UHFVURICDHUWHP-UHFFFAOYSA-N |
| INCHI | 1S/C9H7BrN2/c10-9-6-8(11-12-9)7-4-2-1-3-5-7/h1-6H,(H,11,12) |
| Molecular Weight | 223.07 |
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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 | Benzene and substituted derivatives Aryl bromides Heteroaromatic compounds Azacyclic compounds Organonitrogen compounds Organobromides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Phenylpyrazole - Benzenoid - Monocyclic benzene moiety - Aryl halide - Aryl bromide - Heteroaromatic compound - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organonitrogen compound - Organobromide - Organohalogen 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 | 223.070 g/mol |
|---|---|
| XLogP3 | 2.900 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 1 |
| Exact Mass | 221.979 Da |
| Monoisotopic Mass | 221.979 Da |
| Topological Polar Surface Area | 28.700 Ų |
| Heavy Atom Count | 12 |
| Formal Charge | 0 |
| Complexity | 145.000 |
| 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 |
