4-chloro-2-[2-(4-chlorophenyl)-2-oxoethyl]-5-(1-pyrrolidinyl)-3(2H)-pyridazinone , CAS No.477855-92-8

CAS: 477855-92-8 Cat. No.: C956068 Molecular Weight: 352.22 PubChem CID: 1474953

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1CCN(C1)C2=C(C(=O)N(N=C2)CC(=O)C3=CC=C(C=C3)Cl)Cl
• IUPAC Name: 4-chloro-2-[2-(4-chlorophenyl)-2-oxoethyl]-5-pyrrolidin-1-ylpyridazin-3-one
• InChIKey: UBDPBJLBPJGYKZ-UHFFFAOYSA-N
• INCHI: 1S/C16H15Cl2N3O2/c17-12-5-3-11(4-6-12)14(22)10-21-16(23)15(18)13(9-19-21)20-7-1-2-8-20/h3-6,9H,1-2,7-8,10H2
• Isomeric SMILES: C1CCN(C1)C2=C(C(=O)N(N=C2)CC(=O)C3=CC=C(C=C3)Cl)Cl
• PubChem CID: 1474953
• Molecular Weight: 352.22

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones
            • Level7 Phenylketones
              • Level8 Alkyl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Alkyl-phenylketones
• Alternative Parents: Aryl alkyl ketones Dialkylarylamines Benzoyl derivatives Pyridazinones Aminopyridazines Chlorobenzenes Aryl chlorides Vinylogous amides Pyrrolidines Heteroaromatic compounds Lactams Azacyclic compounds Hydrocarbon derivatives Organic oxides Organochlorides Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alkyl-phenylketone - Benzoyl - Tertiary aliphatic/aromatic amine - Aryl alkyl ketone - Dialkylarylamine - Aminopyridazine - Chlorobenzene - Halobenzene - Pyridazinone - Aryl halide - Monocyclic benzene moiety - Benzenoid - Pyridazine - Aryl chloride - Heteroaromatic compound - Vinylogous amide - Pyrrolidine - Lactam - Tertiary amine - Azacycle - Organoheterocyclic compound - Organonitrogen compound - Organochloride - Organohalogen compound - Amine - Organic nitrogen compound - Organic oxide - Organopnictogen compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and 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: 352.200 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 351.054 Da
• Monoisotopic Mass: 351.054 Da
• Topological Polar Surface Area: 53.000 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 548.000
• 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