| Canonical Smiles | C1=CC(=C(C=C1Cl)N)C2=CC=NN2 |
|---|---|
| IUPAC Name | 5-chloro-2-(1H-pyrazol-5-yl)aniline |
| InChIKey | HVRSBOGXTCMCGL-UHFFFAOYSA-N |
| INCHI | 1S/C9H8ClN3/c10-6-1-2-7(8(11)5-6)9-3-4-12-13-9/h1-5H,11H2,(H,12,13) |
| Isomeric SMILES | C1=CC(=C(C=C1Cl)N)C2=CC=NN2 |
| Alternate CAS | 15463-66-8 |
| PubChem CID | 250217 |
| NSC Number | 69347 |
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 | Aniline and substituted anilines Chlorobenzenes Aryl chlorides Heteroaromatic compounds Azacyclic compounds Primary amines Organopnictogen compounds Organochlorides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Phenylpyrazole - Aniline or substituted anilines - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Azacycle - Hydrocarbon derivative - Organonitrogen compound - Organochloride - Organohalogen compound - Organopnictogen compound - Organic nitrogen compound - Amine - Primary amine - 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 | 193.630 g/mol |
|---|---|
| XLogP3 | 1.800 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 1 |
| Exact Mass | 193.041 Da |
| Monoisotopic Mass | 193.041 Da |
| Topological Polar Surface Area | 54.700 Ų |
| Heavy Atom Count | 13 |
| Formal Charge | 0 |
| Complexity | 176.000 |
| 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 |
