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    CAS 77469-62-6

    PharmaCompass
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    2D Structure
    Also known as: 77469-62-6, 3-[4-(benzylamino)-3-nitrophenyl]-4-methyl-4,5-dihydro-1h-pyridazin-6-one, 4,5-dihydro-5-methyl-6-[3-nitro-4-[(phenylmethyl)amino]phenyl]-3(2h)-pyridazinone, 6-[4-(benzylamino)-3-nitrophenyl]-5-methyl-2,3,4,5-tetrahydropyridazin-3-one, 6-(4-benzylamino-3-nitrophenyl)-5-methyl-2,3,4,5-tetrahydropyridazin-3-one, Schembl1994538
    Molecular Formula
    C18H18N4O3
    Molecular Weight
    338.4  g/mol
    InChI Key
    YFJQPSKUCIGNDT-UHFFFAOYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    3-[4-(benzylamino)-3-nitrophenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
    2.1.2 InChI
    InChI=1S/C18H18N4O3/c1-12-9-17(23)20-21-18(12)14-7-8-15(16(10-14)22(24)25)19-11-13-5-3-2-4-6-13/h2-8,10,12,19H,9,11H2,1H3,(H,20,23)
    2.1.3 InChI Key
    YFJQPSKUCIGNDT-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CC1CC(=O)NN=C1C2=CC(=C(C=C2)NCC3=CC=CC=C3)[N+](=O)[O-]
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 77469-62-6

    2. 3-[4-(benzylamino)-3-nitrophenyl]-4-methyl-4,5-dihydro-1h-pyridazin-6-one

    3. 4,5-dihydro-5-methyl-6-[3-nitro-4-[(phenylmethyl)amino]phenyl]-3(2h)-pyridazinone

    4. 6-[4-(benzylamino)-3-nitrophenyl]-5-methyl-2,3,4,5-tetrahydropyridazin-3-one

    5. 6-(4-benzylamino-3-nitrophenyl)-5-methyl-2,3,4,5-tetrahydropyridazin-3-one

    6. Schembl1994538

    7. Yfjqpskucigndt-uhfffaoysa-n

    8. Dtxsid001132886

    9. Db-087947

    10. A865232

    11. J-518019

    12. 5-methyl-6-(3-nitro-4-benzylamino-phenyl)-4,5-dihydro-2h-pyridazine-3-one

    13. 6-(4-benzylamino-3-nitro-phenyl)-5-methyl-4,5-dihydro-2h-pyridazin-3-one

    14. 6-(4-benzylamino-3-nitrophenyl)-5-methyl-4,5-dihydro-2h-pyridazin-3-one

    15. 4,5-dihydro-5-methyl-6-(3-nitro-4-((phenylmethyl)amino)phenyl)-3(2h)pyridazinone

    16. 5-methyl-6-[3'-nitro-4'-benzylamino-phenyl]-4,5-dihydro-3(2h)-pyridazinone

    2.3 Create Date
    2006-10-26
    3 Chemical and Physical Properties
    Molecular Weight 338.4 g/mol
    Molecular Formula C18H18N4O3
    XLogP33.4
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count5
    Rotatable Bond Count4
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area99.3
    Heavy Atom Count25
    Formal Charge0
    Complexity525
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count1
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1