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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

CAS 2075-45-8
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

BUILDING BLOCK

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