CAS-5401-94-5

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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

CAS 5401-94-5

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 Formula	C₇H₅N₃O₂
Molecular Weight	163.13 g/mol
XLogP3	2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	0
Exact Mass	163.038176411 g/mol
Monoisotopic Mass	163.038176411 g/mol
Topological Polar Surface Area	74.5 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	192
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1