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    CAS-5401-94-5

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 5-nitro-1h-indazole, 5401-94-5, 1h-indazole, 5-nitro-, Mfcd00005693, Chembl165372, 235y7p37zd
    Molecular Formula
    C7H5N3O2
    Molecular Weight
    163.13  g/mol
    InChI Key
    WSGURAYTCUVDQL-UHFFFAOYSA-N
    FDA UNII
    235Y7P37ZD
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    5-nitro-1H-indazole
    2.1.2 InChI
    InChI=1S/C7H5N3O2/c11-10(12)6-1-2-7-5(3-6)4-8-9-7/h1-4H,(H,8,9)
    2.1.3 InChI Key
    WSGURAYTCUVDQL-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C1=CC2=C(C=C1[N+](=O)[O-])C=NN2
    2.2 Other Identifiers
    2.2.1 UNII
    235Y7P37ZD
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. 5-nitro-1h-indazole

    2.3.2 Depositor-Supplied Synonyms

    1. 5-nitro-1h-indazole

    2. 5401-94-5

    3. 1h-indazole, 5-nitro-

    4. Mfcd00005693

    5. Chembl165372

    6. 235y7p37zd

    7. Nsc-5032

    8. 5ni

    9. Ccris 4134

    10. Nsc 5032

    11. Einecs 226-451-5

    12. Brn 0007936

    13. Unii-235y7p37zd

    14. 5-nitroindazol

    15. 5-nitro Indazole

    16. 5-nitro-indazole

    17. 5-nitro-1h-indazol

    18. 5-nitro-ih-indazole

    19. 4lm0

    20. Nitroindazole, 5-

    21. 5-nitroindazole, >=99%

    22. Dsstox_cid_29272

    23. Dsstox_rid_83391

    24. Dsstox_gsid_49316

    25. Indazole, 5-nitro-

    26. 5-23-06-00180 (beilstein Handbook Reference)

    27. Mls000728712

    28. Schembl148826

    29. Dtxsid5049316

    30. Schembl17594510

    31. 5-nitro-1h-benzopyrazole

    32. Nsc5032

    33. Hms2699l04

    34. Hms3604h19

    35. Zinc156104

    36. Act06347

    37. Bcp23472

    38. Cs-b1273

    39. Tox21_202925

    40. Bdbm50304144

    41. Stk764725

    42. Akos000120077

    43. Akos015966034

    44. Akos024268503

    45. Ac-2732

    46. Db04534

    47. Pb25890

    48. Wt82102

    49. Ncgc00245898-01

    50. Ncgc00260471-01

    51. As-11700

    52. Smr000306991

    53. Sy002722

    54. Cas-5401-94-5

    55. Db-014603

    56. A7852

    57. Am20040676

    58. Ft-0602362

    59. N0398

    60. 3-[(2-thienylthio)methyl]benzoicacid

    61. A829911

    62. Aq-776/40649175

    63. Q-200548

    64. Q27253724

    65. Z57471016

    66. F0001-1417

    2.4 Create Date
    2005-03-26
    3 Chemical and Physical Properties
    Molecular Weight 163.13 g/mol
    Molecular Formula C7H5N3O2
    XLogP32
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count3
    Rotatable Bond Count0
    Exact Mass163.038176411 g/mol
    Monoisotopic Mass163.038176411 g/mol
    Topological Polar Surface Area74.5 Ų
    Heavy Atom Count12
    Formal Charge0
    Complexity192
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1