| Canonical Smiles | CC1=NN(C(=C1)C2=C(NN(C2=O)C3=CC=CC=C3)C)C4=CC=CC=C4 |
|---|---|
| IUPAC Name | 5-methyl-4-(5-methyl-2-phenylpyrazol-3-yl)-2-phenyl-1H-pyrazol-3-one |
| InChIKey | MBZINFISJNLCQJ-UHFFFAOYSA-N |
| INCHI | 1S/C20H18N4O/c1-14-13-18(23(21-14)16-9-5-3-6-10-16)19-15(2)22-24(20(19)25)17-11-7-4-8-12-17/h3-13,22H,1-2H3 |
| Isomeric SMILES | CC1=NN(C(=C1)C2=C(NN(C2=O)C3=CC=CC=C3)C)C4=CC=CC=C4 |
| PubChem CID | 1483047 |
| Molecular Weight | 330.39 |
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 | Pyrazolones Benzene and substituted derivatives Vinylogous amides Heteroaromatic compounds Lactams Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Organic anions |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Phenylpyrazole - Monocyclic benzene moiety - Pyrazolinone - Benzenoid - Heteroaromatic compound - Vinylogous amide - Lactam - Azacycle - Organic nitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organic anion - 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 | 330.400 g/mol |
|---|---|
| XLogP3 | 3.900 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 3 |
| Exact Mass | 330.148 Da |
| Monoisotopic Mass | 330.148 Da |
| Topological Polar Surface Area | 50.200 Ų |
| Heavy Atom Count | 25 |
| Formal Charge | 0 |
| Complexity | 534.000 |
| 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 |
![1,1'-(Diphenyl)-3,3'-dimethyl-5-hydroxy[4,5']pyrazol - CAS No(168848-20-2) by Aladdin Scientific](https://www.aladdinsci.com/media/catalog/product/cache/207e23213cf636ccdef205098cf3c8a3/D/1/D1019745.jpg)