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  • ZINC00048694 1,3-dimethyl-5-(phenoxy)pyrazole-4-carbonitrile,Canonical
  • 发布时间:2004-10-25 来源:本站整理
  • [Synonyms]
    ZINC00048694
    [Structure]
    ZINC00048694 1,3-dimethyl-5-(phenoxy)pyrazole-4-carbonitrile,Canonical

    [ Properties Computed from Structure]
    Molecular Weight213.23524 [g/mol]
    Molecular FormulaC12H11N3O
    XLogP2.4
    H-Bond Donor0
    H-Bond Acceptor4
    Rotatable Bond Count2
    Exact Mass213.090212
    MonoIsotopic Mass213.090212
    Topological Polar Surface Area50.8
    Heavy Atom Count16
    Formal Charge0
    Complexity279
    Isotope Atom Count0
    Defined Atom StereoCenter Count0
    Undefined Atom StereoCenter Count0
    Defined Bond StereoCenter Count0
    Undefined Bond StereoCenter Count0
    Covalently-Bonded Unit Count1

    [ Descriptors Computed from Structure]
    IUPAC Name: 1,3-dimethyl-5-(phenoxy)pyrazole-4-carbonitrile
    Canonical SMILES: CC1=NN(C(=C1C#N)OC2=CC=CC=C2)C
    InChI: InChI=1/C12H11N3O/c1-9-11(8-13)12(15(2)14-9)16-10-6-4-3-5-7-10/h3-7H,
    1-2H3

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