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    CAS 877399-50-3

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 877399-50-3, 1-boc-4-(4-bromopyrazol-1-yl)piperidine, 4-(4-bromopyrazol-1-yl)piperidine-1-carboxylic acid tert-butyl ester, 1-(4-boc-piperidino)-4-bromopyrazole, 4-(4-bromo-pyrazol-1-yl)-piperidine-1-carboxylic acid tert-butyl ester, Tert-butyl 4-(4-bromopyrazol-1-yl)piperidine-1-carboxylate
    Molecular Formula
    C13H20BrN3O2
    Molecular Weight
    330.22  g/mol
    InChI Key
    IYNZAVDBHAQODX-UHFFFAOYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    tert-butyl 4-(4-bromopyrazol-1-yl)piperidine-1-carboxylate
    2.1.2 InChI
    InChI=1S/C13H20BrN3O2/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
    IYNZAVDBHAQODX-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CC(C)(C)OC(=O)N1CCC(CC1)N2C=C(C=N2)Br
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 877399-50-3

    2. 1-boc-4-(4-bromopyrazol-1-yl)piperidine

    3. 4-(4-bromopyrazol-1-yl)piperidine-1-carboxylic Acid Tert-butyl Ester

    4. 1-(4-boc-piperidino)-4-bromopyrazole

    5. 4-(4-bromo-pyrazol-1-yl)-piperidine-1-carboxylic Acid Tert-butyl Ester

    6. Tert-butyl 4-(4-bromopyrazol-1-yl)piperidine-1-carboxylate

    7. 1-boc-4-(4-bromo-1-pyrazolyl)piperidine

    8. Mfcd09831980

    9. Schembl1427617

    10. Ampd00362

    11. Dtxsid90670276

    12. Bcp07105

    13. Cs-m0354

    14. Zinc38540571

    15. Akos015935064

    16. Ac-25089

    17. Am804473

    18. As-19241

    19. Sy043288

    20. Db-002076

    21. B4391

    22. Ft-0699134

    23. Ethyleneglycolbis(4-carboxyphenyl)ether

    24. 1-(4-boc-1-piperidinyl)-4-bromopyrazole, 98%

    25. 272b895

    26. A842357

    27. N-boc-4-(4-bromopyrazol-1-yl)piperidine

    28. 1-tert-butoxycarbonyl-4-(4-bromopyrazol-1-yl)piperidine

    29. Tert-butyl4-(4-bromo-1h-pyrazol-1-yl)piperidine-1-carboxylate

    30. 4-(4-bromopyrazol-1-yl)piperidine-1-carboxylic Acid Tert-butylester

    31. Tert-butyl 1-(4-bromo-1h-pyrazol-1-yl)piperidine-4-carboxylate

    32. 4-(4-bromo-1h-pyrazole-1-yl)piperidine-1-carboxylic Acid Tert-butyl Ester

    33. Tert-butyl 4-(4-bromopyrazol-1-yl)piperidine-1-carboxylate, Aldrichcpr

    34. 1-piperidinecarboxylicacid,4-(4-bromo-1h-pyrazol-1-yl)-,1,1-dimethylethylester

    2.3 Create Date
    2010-06-03
    3 Chemical and Physical Properties
    Molecular Weight 330.22 g/mol
    Molecular Formula C13H20BrN3O2
    XLogP32.3
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count3
    Rotatable Bond Count3
    Exact Mass329.07389 g/mol
    Monoisotopic Mass329.07389 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