CAS 2075-46-9

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Also known as: 4-nitropyrazole, 2075-46-9, 1h-pyrazole, 4-nitro-, Pyrazole, 4-nitro-, Mfcd00159626, 4-nitropyrrazole

Molecular Formula

C₃H₃N₃O₂

Molecular Weight

113.08 g/mol

InChI Key

XORHNJQEWQGXCN-UHFFFAOYSA-N

1 2D Structure

CAS 2075-46-9

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-nitro-1H-pyrazole

2.1.2 InChI

InChI=1S/C3H3N3O2/c7-6(8)3-1-4-5-2-3/h1-2H,(H,4,5)

2.1.3 InChI Key

XORHNJQEWQGXCN-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=C(C=NN1)[N+](=O)[O-]

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 4-nitropyrazole

2. 2075-46-9

3. 1h-pyrazole, 4-nitro-

4. Pyrazole, 4-nitro-

5. Mfcd00159626

6. 4-nitropyrrazole

7. 4-nitropyrazol

8. 4-no2-pyrazole

9. 4-nitro-1h-pyrazol

10. 1h-pyrazole-4-nitro

11. 4-nitro-1-h-pyrazole

12. 4-nitro-1h-pyrazole #

13. Schembl163689

14. 4-nitro-1h-pyrazole, 97%

15. Dtxsid10174827

16. Act01777

17. Albb-004465

18. Bcp26162

19. Zinc1049761

20. Stk263689

21. Akos000304521

22. Akos015921872

23. Ab04175

24. Ac-4814

25. Cs-w002458

26. Nb-0818

27. Sb35228

28. Sy005156

29. Db-012171

30. Am20090169

31. Bb 0257959

32. Ft-0647777

33. N0862

34. 4-nitro-1h-pyrazole;1h-pyrazole, 4-nitro-

35. En300-30405

36. A929152

37. Af-625/00306041

38. J-013591

39. J-515862

40. F2147-0932

41. 76216-85-8

2.3 Create Date

2005-03-27

3 Chemical and Physical Properties

Molecular Formula	C₃H₃N₃O₂
Molecular Weight	113.08 g/mol
XLogP3	0.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	0
Exact Mass	113.022526347 g/mol
Monoisotopic Mass	113.022526347 g/mol
Topological Polar Surface Area	74.5 Å²
Heavy Atom Count	8
Formal Charge	0
Complexity	99.2
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