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    CAS 2075-45-8

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    CAS 2075-45-8
    Also known as: 4-bromopyrazole, 2075-45-8, 1h-pyrazole, 4-bromo-, 4-bromo-pyrazole, 4-brompyrazole, Pyrazole, 4-bromo-
    Molecular Formula
    C3H3BrN2
    Molecular Weight
    146.97  g/mol
    InChI Key
    WVGCPEDBFHEHEZ-UHFFFAOYSA-N
    FDA UNII
    JCB5VB9RTA
    1 2D Structure

    CAS 2075-45-8

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    4-bromo-1H-pyrazole
    2.1.2 InChI
    InChI=1S/C3H3BrN2/c4-3-1-5-6-2-3/h1-2H,(H,5,6)
    2.1.3 InChI Key
    WVGCPEDBFHEHEZ-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C1=C(C=NN1)Br
    2.2 Other Identifiers
    2.2.1 UNII
    JCB5VB9RTA
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. 4-bromopyrazole

    2.3.2 Depositor-Supplied Synonyms

    1. 4-bromopyrazole

    2. 2075-45-8

    3. 1h-pyrazole, 4-bromo-

    4. 4-bromo-pyrazole

    5. 4-brompyrazole

    6. Pyrazole, 4-bromo-

    7. 4-bromo Pyrazole

    8. Mfcd00075602

    9. Nsc-522023

    10. Nsc 522023

    11. Brn 0106510

    12. Byz

    13. Jcb5vb9rta

    14. 4-bromo-1-h-pyrazole

    15. 4-bromopyrazole, 99%

    16. Wln: T5mnj De

    17. Schembl10169

    18. 5-23-04-00172 (beilstein Handbook Reference)

    19. Chembl4440111

    20. Dtxsid50174826

    21. Act01778

    22. Albb-000287

    23. Amy12221

    24. Nsc522023

    25. Stk301300

    26. Akos000304500

    27. Ab02892

    28. Ac-2709

    29. As-5543

    30. Cs-w009265

    31. Bp-21496

    32. Sy002635

    33. A4505

    34. Am20090168

    35. B3745

    36. Bb 0240301

    37. Ft-0601793

    38. Ft-0663871

    39. En300-50991

    40. Ac-907/25014004

    41. J-013590

    42. Q27458577

    43. F0001-0740

    44. Z275169750

    2.4 Create Date
    2005-03-26
    3 Chemical and Physical Properties
    Molecular Weight 146.97 g/mol
    Molecular Formula C3H3BrN2
    XLogP30.3
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count1
    Rotatable Bond Count0
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area28.7
    Heavy Atom Count6
    Formal Charge0
    Complexity48.1
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
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