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    Chemistry

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    Also known as: 881386-12-5, Ethyl 6-[4-(5-bromopentanoylamino)phenyl]-1-(4-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridine-3-carboxylate, Schembl15174803, Zinc100469416
    Molecular Formula
    C27H29BrN4O5
    Molecular Weight
    569.4  g/mol
    InChI Key
    OUHRTPGKRLEZKI-UHFFFAOYSA-N
    FDA UNII
    NR729P2SS7
    CAS 881386-12-5
    1 2D Structure

    CAS 881386-12-5

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    ethyl 6-[4-(5-bromopentanoylamino)phenyl]-1-(4-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridine-3-carboxylate
    2.1.2 InChI
    InChI=1S/C27H29BrN4O5/c1-3-37-27(35)24-22-15-17-31(19-9-7-18(8-10-19)29-23(33)6-4-5-16-28)26(34)25(22)32(30-24)20-11-13-21(36-2)14-12-20/h7-14H,3-6,15-17H2,1-2H3,(H,29,33)
    2.1.3 InChI Key
    OUHRTPGKRLEZKI-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CCOC(=O)C1=NN(C2=C1CCN(C2=O)C3=CC=C(C=C3)NC(=O)CCCCBr)C4=CC=C(C=C4)OC
    2.2 Other Identifiers
    2.2.1 UNII
    NR729P2SS7
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 881386-12-5

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

    3. Schembl15174803

    4. Zinc100469416

    2.4 Create Date
    2013-08-08
    3 Chemical and Physical Properties
    Molecular Weight 569.4 g/mol
    Molecular Formula C27H29BrN4O5
    XLogP34.4
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count6
    Rotatable Bond Count11
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area103
    Heavy Atom Count37
    Formal Charge0
    Complexity785
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
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