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    CAS 877399-73-0

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 877399-73-0, 1-boc-4-(4-iodo-1h-pyrazol-1-yl)piperidine, 1-(4-boc-piperidyl)-4-iodopyrazole, Tert-butyl 4-(4-iodopyrazol-1-yl)piperidine-1-carboxylate, 1-piperidinecarboxylic acid, 4-(4-iodo-1h-pyrazol-1-yl)-, 1,1-dimethylethyl ester, Mfcd12913927
    Molecular Formula
    C13H20IN3O2
    Molecular Weight
    377.22  g/mol
    InChI Key
    IONGFFYQZADMPH-UHFFFAOYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    tert-butyl 4-(4-iodopyrazol-1-yl)piperidine-1-carboxylate
    2.1.2 InChI
    InChI=1S/C13H20IN3O2/c1-13(2,3)19-12(18)16-6-4-11(5-7-16)17-9-10(14)8-15-17/h8-9,11H,4-7H2,1-3H3
    2.1.3 InChI Key
    IONGFFYQZADMPH-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CC(C)(C)OC(=O)N1CCC(CC1)N2C=C(C=N2)I
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 877399-73-0

    2. 1-boc-4-(4-iodo-1h-pyrazol-1-yl)piperidine

    3. 1-(4-boc-piperidyl)-4-iodopyrazole

    4. Tert-butyl 4-(4-iodopyrazol-1-yl)piperidine-1-carboxylate

    5. 1-piperidinecarboxylic Acid, 4-(4-iodo-1h-pyrazol-1-yl)-, 1,1-dimethylethyl Ester

    6. Mfcd12913927

    7. 1-(1-boc-4-piperidinyl)-4-iodopyrazole

    8. 4-(4-lodo-pyrazol-1-yl)-piperidine-1-carboxylic Acid Tert-butyl Ester

    9. Tert-butyl4-(4-iodo-1h-pyrazol-1-yl)piperidine-1-carboxylate

    10. Schembl2575742

    11. Dtxsid40670342

    12. Bcp09235

    13. Ckb39973

    14. Cs-m0267

    15. Zinc38537892

    16. 1-(4-boc-piperidino)-4-iodopyrazole

    17. Akos015900595

    18. 1-(4-boc-piperazino)-4-iodopyrazole

    19. Pb43676

    20. Ac-24303

    21. Am807998

    22. Ds-12778

    23. Sy108766

    24. Db-002182

    25. Ft-0656577

    26. 399b730

    27. 1-(1-tert-butoxycarbonyl-4-piperidinyl)-4-iodopyrazole

    28. T-butyl 4-(4-iodo-1h-pyrazol-1-yl)piperidine-1-carboxylate

    29. 1-piperidinecarboxylic Acid, 4-(4-iodo-1h-pyrazol-1-yl)-, 1,1-dimethylethyl Ester

    2.3 Create Date
    2010-06-03
    3 Chemical and Physical Properties
    Molecular Weight 377.22 g/mol
    Molecular Formula C13H20IN3O2
    XLogP32.2
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count3
    Rotatable Bond Count3
    Exact Mass377.06002 g/mol
    Monoisotopic Mass377.06002 g/mol
    Topological Polar Surface Area47.4 Ų
    Heavy Atom Count19
    Formal Charge0
    Complexity324
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1