1-(5-(2-chloro-6-methylquinolin-3-yl)-3-(3,4-dimethoxyphenyl)-4,5-dihydro-1H-pyrazol-1-yl)ethanone , CAS No.370843-34-8

CAS: 370843-34-8 Cat. No.: C940887 Molecular Weight: 423.900

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1=CC2=CC(=C(N=C2C=C1)Cl)C3CC(=NN3C(=O)C)C4=CC(=C(C=C4)OC)OC
• IUPAC Name: 1-[3-(2-chloro-6-methylquinolin-3-yl)-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
• InChIKey: KOCXKEPFXWGFPN-UHFFFAOYSA-N
• INCHI: 1S/C23H22ClN3O3/c1-13-5-7-18-16(9-13)10-17(23(24)25-18)20-12-19(26-27(20)14(2)28)15-6-8-21(29-3)22(11-15)30-4/h5-11,20H,12H2,1-4H3
• Molecular Weight: 423.900

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Quinolines and derivatives
      • Subclass Haloquinolines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Quinolines and derivatives
• Subclass: Haloquinolines
• Intermediate Tree Nodes: Not available
• Direct Parent: Chloroquinolines
• Alternative Parents: Dimethoxybenzenes Phenoxy compounds Anisoles Alkyl aryl ethers 2-halopyridines Aryl chlorides Pyrazolines Heteroaromatic compounds Acetamides Azacyclic compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Chloroquinoline - Dimethoxybenzene - O-dimethoxybenzene - Phenoxy compound - Anisole - Phenol ether - Methoxybenzene - Alkyl aryl ether - 2-halopyridine - Aryl chloride - Pyridine - Benzenoid - Monocyclic benzene moiety - Aryl halide - Pyrazoline - Heteroaromatic compound - Acetamide - Azacycle - Carboxylic acid derivative - Ether - Organohalogen compound - Organic oxygen compound - Carbonyl group - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organochloride - Organonitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as chloroquinolines. These are compounds containing a quinoline moiety, which carries one or more chlorine atoms.
• 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: 423.900 g/mol
• XLogP3: 4.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 423.135 Da
• Monoisotopic Mass: 423.135 Da
• Topological Polar Surface Area: 64.000 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 660.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1