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    BUILDING BLOCK

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    Chemistry

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    Also known as: 886230-75-7, (e)-6-nitro-3-[2-(pyridin-2-yl)ethenyl]-1-(tetrahydro-2h-pyran-2-yl)-1h-indazole, Axitinib intermediate 2, Schembl4065872, Schembl4065875, Amy7044
    Molecular Formula
    C19H18N4O3
    Molecular Weight
    350.4  g/mol
    InChI Key
    BKXMYFOISYYOLE-JXMROGBWSA-N
    CAS 886230-75-7
    1 2D Structure

    CAS 886230-75-7

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    6-nitro-1-(oxan-2-yl)-3-[(E)-2-pyridin-2-ylethenyl]indazole
    2.1.2 InChI
    InChI=1S/C19H18N4O3/c24-23(25)15-8-9-16-17(10-7-14-5-1-3-11-20-14)21-22(18(16)13-15)19-6-2-4-12-26-19/h1,3,5,7-11,13,19H,2,4,6,12H2/b10-7+
    2.1.3 InChI Key
    BKXMYFOISYYOLE-JXMROGBWSA-N
    2.1.4 Canonical SMILES
    C1CCOC(C1)N2C3=C(C=CC(=C3)[N+](=O)[O-])C(=N2)C=CC4=CC=CC=N4
    2.1.5 Isomeric SMILES
    C1CCOC(C1)N2C3=C(C=CC(=C3)[N+](=O)[O-])C(=N2)/C=C/C4=CC=CC=N4
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 886230-75-7

    2. (e)-6-nitro-3-[2-(pyridin-2-yl)ethenyl]-1-(tetrahydro-2h-pyran-2-yl)-1h-indazole

    3. Axitinib Intermediate 2

    4. Schembl4065872

    5. Schembl4065875

    6. Amy7044

    7. Dtxsid501134013

    8. Akos016010719

    9. Ac-26790

    10. 230n757

    11. A854961

    12. 6-nitro-1-(oxan-2-yl)-3-[(e)-2-pyridin-2-ylethenyl]indazole

    13. 6-nitro-3-[(1e)-2-(2-pyridinyl)ethenyl]-1-(tetrahydro-2h-pyran-2-yl)-1h-indazole

    2.3 Create Date
    2012-11-30
    3 Chemical and Physical Properties
    Molecular Weight 350.4 g/mol
    Molecular Formula C19H18N4O3
    XLogP33.4
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count5
    Rotatable Bond Count3
    Exact Mass350.13789045 g/mol
    Monoisotopic Mass350.13789045 g/mol
    Topological Polar Surface Area85.8 Ų
    Heavy Atom Count26
    Formal Charge0
    Complexity523
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count1
    Defined Bond Stereocenter Count1
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1

    BUILDING BLOCK

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