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    CAS 473927-64-9

    BUILDING BLOCK

    PharmaCompass
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    2D Structure
    Also known as: 473927-64-9, Ethyl 6-(4-iodophenyl)-1-(4-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridine-3-carboxylate, 1-(4-methoxyphenyl)-6-(4-iodophenyl)-7-oxo-4,5,6,7-tetrahydro-1h-pyrazolo[3,4-c]pyridine-3-carboxylic acid ethyl ester, Ethyl 6-(4-iodophenyl)-1-(4-methoxyphenyl)-7-oxo-4,5,6,7-tetrahydro-1h-pyrazolo[3,4-c]pyridine-3-car, Schembl1995178, Dtxsid10623729
    Molecular Formula
    C22H20IN3O4
    Molecular Weight
    517.3  g/mol
    InChI Key
    DOONVRNBSUAOKN-UHFFFAOYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    ethyl 6-(4-iodophenyl)-1-(4-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridine-3-carboxylate
    2.1.2 InChI
    InChI=1S/C22H20IN3O4/c1-3-30-22(28)19-18-12-13-25(15-6-4-14(23)5-7-15)21(27)20(18)26(24-19)16-8-10-17(29-2)11-9-16/h4-11H,3,12-13H2,1-2H3
    2.1.3 InChI Key
    DOONVRNBSUAOKN-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CCOC(=O)C1=NN(C2=C1CCN(C2=O)C3=CC=C(C=C3)I)C4=CC=C(C=C4)OC
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 473927-64-9

    2. Ethyl 6-(4-iodophenyl)-1-(4-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridine-3-carboxylate

    3. 1-(4-methoxyphenyl)-6-(4-iodophenyl)-7-oxo-4,5,6,7-tetrahydro-1h-pyrazolo[3,4-c]pyridine-3-carboxylic Acid Ethyl Ester

    4. Ethyl 6-(4-iodophenyl)-1-(4-methoxyphenyl)-7-oxo-4,5,6,7-tetrahydro-1h-pyrazolo[3,4-c]pyridine-3-car

    5. Schembl1995178

    6. Dtxsid10623729

    7. Bcp12271

    8. Yta92764

    9. Mfcd19442850

    10. Zinc72194449

    11. Akos015951077

    12. Cid 22240493

    13. Da-18709

    14. Ds-17572

    15. Cs-0009357

    16. Ft-0687615

    17. C75258

    18. A872159

    19. 1-(4-methoxy-phenyl)-6-(4-iodo-phenyl)-7-oxo-4,5,6,7-tetrahydro-1h-pyrazolo[3,4-c]pyridine-3-carboxylic Acid Ethyl Ester

    20. 1-(4-methoxyphenyl)-6-(4-iodophenyl)-7-oxo-4,5,6,7-tetrahydro-1h-pyrazolo[3,4-c]pyridine-3-carboxylic Acid Ethyl Este

    21. Ethyl 6-(4-iodophenyl)-1-(4-methoxyphenyl)-7-oxo-4,5,6,7-tetra Hydro-1h-pyrazolo[3,4-c]pyridine-3-carboxylate

    22. Ethyl6-(4-iodophenyl)-1-(4-methoxyphenyl)-7-oxo-4,5,6,7-tetrahydro-1h-pyrazolo[3,4-c]pyridine-3-carboxylate

    2.3 Create Date
    2007-12-05
    3 Chemical and Physical Properties
    Molecular Weight 517.3 g/mol
    Molecular Formula C22H20IN3O4
    XLogP34.5
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count5
    Rotatable Bond Count6
    Exact Mass517.04985 g/mol
    Monoisotopic Mass517.04985 g/mol
    Topological Polar Surface Area73.7 Ų
    Heavy Atom Count30
    Formal Charge0
    Complexity620
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1