Flupranone , CAS No.21686-10-2

CAS: 21686-10-2 Cat. No.: F1311144 PubChem CID: 219067

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CC1=C(C=NN1CCO)C(=O)CCN2CCC(=CC2)C3=CC=C(C=C3)F
• IUPAC Name: 3-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-1-[1-(2-hydroxyethyl)-5-methylpyrazol-4-yl]propan-1-one
• InChIKey: MBAQRSKEYXLLNY-UHFFFAOYSA-N
• INCHI: 1S/C20H24FN3O2/c1-15-19(14-22-24(15)12-13-25)20(26)8-11-23-9-6-17(7-10-23)16-2-4-18(21)5-3-16/h2-6,14,25H,7-13H2,1H3
• Isomeric SMILES: CC1=C(C=NN1CCO)C(=O)CCN2CCC(=CC2)C3=CC=C(C=C3)F
• Alternate CAS: 21686-10-2,21686-09-9
• PubChem CID: 219067
• MeSH Entry Terms: 3-(4-(p-fluorophenyl)-1,2,3,6-tetrahydro-1-pyridyl)-1-(1-(2-hydroxyethyl)-5-methyl-4-pyrazolyl)-1-propanone;CIBA 4416-B-Go;CIBA 4416B-Go

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones
            • Level7 Aryl alkyl ketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones
• Direct Parent: Aryl alkyl ketones
• Alternative Parents: Fluorobenzenes Hydropyridines Beta-amino ketones Aryl fluorides Vinylogous amides Pyrazoles Heteroaromatic compounds Trialkylamines Azacyclic compounds Alkanolamines Primary alcohols Organopnictogen compounds Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aryl alkyl ketone - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Beta-aminoketone - Hydropyridine - Benzenoid - Azole - Heteroaromatic compound - Pyrazole - Vinylogous amide - Tertiary amine - Tertiary aliphatic amine - Organoheterocyclic compound - Azacycle - Alkanolamine - Primary alcohol - Organonitrogen compound - Organofluoride - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Alcohol - Organopnictogen compound - Organic nitrogen compound - Amine - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aryl alkyl ketones. These are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl 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: 357.400 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 7
• Exact Mass: 357.185 Da
• Monoisotopic Mass: 357.185 Da
• Topological Polar Surface Area: 58.400 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 505.000
• 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