Flupranone , CAS No.21686-10-2

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

Storage

Room temperature

Shipped In

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Spezifikationen

Storage

Room temperature

Verschickt in

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Namen und Kennungen

Kanonisches Lächeln

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

Isomere SMILES

CC1=C(C=NN1CCO)C(=O)CCN2CCC(=CC2)C3=CC=C(C=C3)F

Alternative CAS-Nummer

21686-10-2,21686-09-9

PubChem CID

219067

MeSH-Eintrag

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
    • Klasse Organooxygen compounds
      • Subclass Carbonyl compounds
        • Ebene5 Ketones
          • Ebene6 Aryl ketones
            • Ebene7 Aryl alkyl ketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Klasse: 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
• Beschreibung: 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 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