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Also known as: 4-iodo-1h-pyrazole, 3469-69-0, 1h-pyrazole, 4-iodo-, Pyrazole, 4-iodo, Mfcd00005244, F33ujd465q
Molecular Formula
C3H3IN2
Molecular Weight
193.97  g/mol
InChI Key
LLNQWPTUJJYTTE-UHFFFAOYSA-N
FDA UNII
F33UJD465Q

CAS 3469-69-0
1 2D Structure

CAS 3469-69-0

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
4-iodo-1H-pyrazole
2.1.2 InChI
InChI=1S/C3H3IN2/c4-3-1-5-6-2-3/h1-2H,(H,5,6)
2.1.3 InChI Key
LLNQWPTUJJYTTE-UHFFFAOYSA-N
2.1.4 Canonical SMILES
C1=C(C=NN1)I
2.2 Other Identifiers
2.2.1 UNII
F33UJD465Q
2.3 Synonyms
2.3.1 Depositor-Supplied Synonyms

1. 4-iodo-1h-pyrazole

2. 3469-69-0

3. 1h-pyrazole, 4-iodo-

4. Pyrazole, 4-iodo

5. Mfcd00005244

6. F33ujd465q

7. 4-iodo Pyrazole

8. 4-iodo-pyrazole

9. Einecs 222-434-1

10. 4-iodo-1h-pyrazol

11. 4-iodopyrazole, 99%

12. Unii-f33ujd465q

13. Schembl71959

14. Chebi:45260

15. Llnqwptujjytte-uhfffaoysa-

16. Dtxsid30188244

17. Act01776

18. Albb-013400

19. Bcp23197

20. Zinc2046962

21. Stk352892

22. Akos005168313

23. Ac-4433

24. As-2016

25. Cs-w008950

26. Db02721

27. Sb12748

28. Ncgc00324872-01

29. Sy004083

30. Db-006849

31. A6094

32. Bb 0258398

33. Ft-0600009

34. I0692

35. En300-81552

36. Ab01319363-02

37. 469i690

38. A936800

39. Ae-641/00647033

40. J-515539

41. J-650219

42. Q-103260

43. Q27104548

44. Z1203162050

2.4 Create Date
2005-03-27
3 Chemical and Physical Properties
Molecular Weight 193.97 g/mol
Molecular Formula C3H3IN2
XLogP31.7
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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