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    CAS 536759-91-8

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 536759-91-8, 4,5,6,7-tetrahydro-1-(4-methoxyphenyl)-6-(4-nitrophenyl)-7-oxo-1h-pyrazolo[3,4-c]pyridine-3-carboxylic acid ethyl ester, Ethyl 1-(4-methoxyphenyl)-6-(4-nitrophenyl)-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridine-3-carboxylate, Ethyl 1-(4-methoxyphenyl)-6-(4-nitrophenyl)-7-oxo-4,5,6,7-tetrahydro-1h-pyrazolo[3,4-c]pyridine-3-ca, Ethyl1-(4-methoxyphenyl)-6-(4-nitrophenyl)-7-oxo-4,5,6,7-tetrahydro-1h-pyrazolo[3,4-c]pyridine-3-carboxylate, Ec 611-033-0
    Molecular Formula
    C22H20N4O6
    Molecular Weight
    436.4  g/mol
    InChI Key
    RQNAOIQEGPVYTC-UHFFFAOYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    ethyl 1-(4-methoxyphenyl)-6-(4-nitrophenyl)-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridine-3-carboxylate
    2.1.2 InChI
    InChI=1S/C22H20N4O6/c1-3-32-22(28)19-18-12-13-24(14-4-6-16(7-5-14)26(29)30)21(27)20(18)25(23-19)15-8-10-17(31-2)11-9-15/h4-11H,3,12-13H2,1-2H3
    2.1.3 InChI Key
    RQNAOIQEGPVYTC-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CCOC(=O)C1=NN(C2=C1CCN(C2=O)C3=CC=C(C=C3)[N+](=O)[O-])C4=CC=C(C=C4)OC
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 536759-91-8

    2. 4,5,6,7-tetrahydro-1-(4-methoxyphenyl)-6-(4-nitrophenyl)-7-oxo-1h-pyrazolo[3,4-c]pyridine-3-carboxylic Acid Ethyl Ester

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

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

    5. Ethyl1-(4-methoxyphenyl)-6-(4-nitrophenyl)-7-oxo-4,5,6,7-tetrahydro-1h-pyrazolo[3,4-c]pyridine-3-carboxylate

    6. Ec 611-033-0

    7. Schembl8243908

    8. Amy8614

    9. Dtxsid10470997

    10. Bcp12343

    11. Cs-m0374

    12. Mfcd18251627

    13. Zinc34636684

    14. Akos016003678

    15. 1h-pyrazolo(3,4-c)pyridine-3-carboxylic Acid, 4,5,6,7-tetrahydro-1-(4-methoxyphenyl)-6-(4-nitrophenyl)-7-oxo-, Ethyl Ester

    16. Ac-26842

    17. Da-16945

    18. Ds-17571

    19. Ft-0698545

    20. F20580

    21. A850069

    22. J-514039

    23. 1-(4-methoxy-phenyl)-6-(4-nitro-phenyl)-7-oxo-4,5,6,7-tetrahydro-1h-pyrazolo[3,4-c]pyridine-3-carboxylic Acid Ethyl Ester

    24. 4,5,6,7-tetrahydro-1-(4-methoxyphenyl)-6-(4-nitrophenyl)-7-oxo-1h-pyrazolo[3,4-c]pyridine-3-carboxylic Acid Ethyl Ester

    2.3 Create Date
    2006-10-26
    3 Chemical and Physical Properties
    Molecular Weight 436.4 g/mol
    Molecular Formula C22H20N4O6
    XLogP33.6
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count7
    Rotatable Bond Count6
    Exact Mass436.13828437 g/mol
    Monoisotopic Mass436.13828437 g/mol
    Topological Polar Surface Area120 Ų
    Heavy Atom Count32
    Formal Charge0
    Complexity699
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1