| Canonical Smiles | C1=CC=C(C=C1)C(C2=CC=CC=C2)C3=CC=NN3 |
|---|---|
| IUPAC Name | 5-benzhydryl-1H-pyrazole |
| InChIKey | MQENKFASEBTSNQ-UHFFFAOYSA-N |
| INCHI | 1S/C16H14N2/c1-3-7-13(8-4-1)16(15-11-12-17-18-15)14-9-5-2-6-10-14/h1-12,16H,(H,17,18) |
| Isomeric SMILES | C1=CC=C(C=C1)C(C2=CC=CC=C2)C3=CC=NN3 |
| PubChem CID | 2806015 |
| Molecular Weight | 234.3 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Diphenylmethanes |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Diphenylmethanes |
| Alternative Parents | Pyrazoles Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Diphenylmethane - Heteroaromatic compound - Pyrazole - Azole - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as diphenylmethanes. These are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups. |
| External Descriptors | Not available |
| Melt Point(°C) | 89-90° |
|---|---|
| Molecular Weight | 234.290 g/mol |
| XLogP3 | 3.600 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 3 |
| Exact Mass | 234.116 Da |
| Monoisotopic Mass | 234.116 Da |
| Topological Polar Surface Area | 28.700 Ų |
| Heavy Atom Count | 18 |
| Formal Charge | 0 |
| Complexity | 223.000 |
| 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 |
