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    CAS 1029716-44-6

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 1029716-44-6, 1-(1-ethoxyethyl)-1h-pyrazole-4-boronic acid pinacol ester, 1-(1-ethoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole, Mfcd11857753, 1-(1-ethoxyethyl)-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1h-pyrazole, (1-(1-ethoxyethyl)-1h-pyrazol-4-yl)boronic acid pinacol ester
    Molecular Formula
    C13H23BN2O3
    Molecular Weight
    266.15  g/mol
    InChI Key
    IZKVGEWCELXYRI-UHFFFAOYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    1-(1-ethoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
    2.1.2 InChI
    InChI=1S/C13H23BN2O3/c1-7-17-10(2)16-9-11(8-15-16)14-18-12(3,4)13(5,6)19-14/h8-10H,7H2,1-6H3
    2.1.3 InChI Key
    IZKVGEWCELXYRI-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    B1(OC(C(O1)(C)C)(C)C)C2=CN(N=C2)C(C)OCC
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 1029716-44-6

    2. 1-(1-ethoxyethyl)-1h-pyrazole-4-boronic Acid Pinacol Ester

    3. 1-(1-ethoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

    4. Mfcd11857753

    5. 1-(1-ethoxyethyl)-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1h-pyrazole

    6. (1-(1-ethoxyethyl)-1h-pyrazol-4-yl)boronic Acid Pinacol Ester

    7. Schembl872483

    8. Dtxsid30673882

    9. Bcp22043

    10. Cs-m1565

    11. Akos015838747

    12. Sb12197

    13. Ac-30031

    14. Am802855

    15. As-19476

    16. Da-16655

    17. Sy045931

    18. Ft-0696244

    19. A847786

    20. 1-(1-ethoxyethyl)pyrazole-4-boronic Acid Pinacol Ester

    21. 1h-pyrazole-1-(1-ethoxyethyl)-4-boronic Acid Pinacol Ester

    22. 1-(1-ethoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)1h-pyrazole

    23. 1h-pyrazole, 1-(1-ethoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-

    24. 2-[1-(1-ethoxyethyl)-1h-pyrazole-4-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

    25. 1-(1-ethoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1h-pyrazole, Aldrichcpr

    26. 1-(1-ethoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1h-pyrazole;1-(1-ethoxyethyl)pyrazole-4-boronic Acid Pinacol Ester

    2.3 Create Date
    2010-07-26
    3 Chemical and Physical Properties
    Molecular Weight 266.15 g/mol
    Molecular Formula C13H23BN2O3
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count4
    Rotatable Bond Count4
    Exact Mass266.1801728 g/mol
    Monoisotopic Mass266.1801728 g/mol
    Topological Polar Surface Area45.5 Ų
    Heavy Atom Count19
    Formal Charge0
    Complexity309
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count1
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1