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    BUILDING BLOCK

    PharmaCompass

    Chemistry

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    Also known as: 1024120-52-2, 4-bromo-1-(1-ethoxy-ethyl)-1h-pyrazole, 4-bromo-1-(1-ethoxyethyl)pyrazole, C7h11brn2o, 1h-pyrazole, 4-bromo-1-(1-ethoxyethyl)-, Schembl1300155
    Molecular Formula
    C7H11BrN2O
    Molecular Weight
    219.08  g/mol
    InChI Key
    DZXRSNUJYPTUFF-UHFFFAOYSA-N
    CAS 1024120-52-2
    1 2D Structure

    CAS 1024120-52-2

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    4-bromo-1-(1-ethoxyethyl)pyrazole
    2.1.2 InChI
    InChI=1S/C7H11BrN2O/c1-3-11-6(2)10-5-7(8)4-9-10/h4-6H,3H2,1-2H3
    2.1.3 InChI Key
    DZXRSNUJYPTUFF-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CCOC(C)N1C=C(C=N1)Br
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 1024120-52-2

    2. 4-bromo-1-(1-ethoxy-ethyl)-1h-pyrazole

    3. 4-bromo-1-(1-ethoxyethyl)pyrazole

    4. C7h11brn2o

    5. 1h-pyrazole, 4-bromo-1-(1-ethoxyethyl)-

    6. Schembl1300155

    7. Bcp14318

    8. Mfcd22543653

    9. Akos027323832

    10. Da-16215

    11. Cs-0006270

    12. Ft-0742665

    13. D96532

    2.3 Create Date
    2005-09-16
    3 Chemical and Physical Properties
    Molecular Weight 219.08 g/mol
    Molecular Formula C7H11BrN2O
    XLogP31.6
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count2
    Rotatable Bond Count3
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area27
    Heavy Atom Count11
    Formal Charge0
    Complexity123
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count1
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1

    BUILDING BLOCK

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