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    BUILDING BLOCK

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    Chemistry

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    Also known as: 1269440-49-4, 1-(3-iodo-1-isopropyl-4-pyrazolyl)ethanone, Ethanone, 1-[3-iodo-1-(1-methylethyl)-1h-pyrazol-4-yl]-, Ec 807-940-8, Schembl8230261, Dtxsid001216678
    Molecular Formula
    C8H11IN2O
    Molecular Weight
    278.09  g/mol
    InChI Key
    ALVXXWPPAVGXHP-UHFFFAOYSA-N
    CAS 1269440-49-4
    1 2D Structure

    CAS 1269440-49-4

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    1-(3-iodo-1-propan-2-ylpyrazol-4-yl)ethanone
    2.1.2 InChI
    InChI=1S/C8H11IN2O/c1-5(2)11-4-7(6(3)12)8(9)10-11/h4-5H,1-3H3
    2.1.3 InChI Key
    ALVXXWPPAVGXHP-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CC(C)N1C=C(C(=N1)I)C(=O)C
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 1269440-49-4

    2. 1-(3-iodo-1-isopropyl-4-pyrazolyl)ethanone

    3. Ethanone, 1-[3-iodo-1-(1-methylethyl)-1h-pyrazol-4-yl]-

    4. Ec 807-940-8

    5. Schembl8230261

    6. Dtxsid001216678

    7. Zinc147021917

    8. 1-(3-iodo-1-propan-2-ylpyrazol-4-yl)ethanone

    9. 1-[3-iodo-1-(1-methylethyl)-1h-pyrazol-4-yl]ethanone

    2.3 Create Date
    2011-04-18
    3 Chemical and Physical Properties
    Molecular Weight 278.09 g/mol
    Molecular Formula C8H11IN2O
    XLogP31.3
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count2
    Rotatable Bond Count2
    Exact Mass277.99161 g/mol
    Monoisotopic Mass277.99161 g/mol
    Topological Polar Surface Area34.9 Ų
    Heavy Atom Count12
    Formal Charge0
    Complexity184
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1

    BUILDING BLOCK

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