2-methyl-6-phenyl-5-piperidino-3(2H)-pyridazinone , CAS No.473934-78-0

CAS: 473934-78-0 Cat. No.: M1246718 Molecular Weight: 269.35 PubChem CID: 1472493

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CN1C(=O)C=C(C(=N1)C2=CC=CC=C2)N3CCCCC3
• IUPAC Name: 2-methyl-6-phenyl-5-piperidin-1-ylpyridazin-3-one
• InChIKey: QHGSXQXSYJZXHR-UHFFFAOYSA-N
• INCHI: 1S/C16H19N3O/c1-18-15(20)12-14(19-10-6-3-7-11-19)16(17-18)13-8-4-2-5-9-13/h2,4-5,8-9,12H,3,6-7,10-11H2,1H3
• Isomeric SMILES: CN1C(=O)C=C(C(=N1)C2=CC=CC=C2)N3CCCCC3
• PubChem CID: 1472493
• Molecular Weight: 269.35

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazines
      • Subclass Pyridazines and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazines
• Subclass: Pyridazines and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyridazines
• Alternative Parents: Dialkylarylamines Pyridazinones Aminopyridazines Piperidines Benzene and substituted derivatives Vinylogous amides Heteroaromatic compounds Lactams Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpyridazine - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Aminopyridazine - Pyridazinone - Monocyclic benzene moiety - Piperidine - Benzenoid - Vinylogous amide - Heteroaromatic compound - Tertiary amine - Lactam - Azacycle - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Amine - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpyridazines. These are organic compounds containing a pyridazine ring substituted by a phenyl group.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 269.340 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 269.153 Da
• Monoisotopic Mass: 269.153 Da
• Topological Polar Surface Area: 35.900 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 429.000
• 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