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CAS 1029716-44-6
PharmaCompass
CAS 1029716-44-6
Also known as: 1029716-44-6, 1-(1-ethoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1h-pyrazole, Ak-38163, 1-(1-ethoxyethyl)-1h-pyrazole-4-boronic acid pinacol ester, 1-(1-ethoxyethyl)-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole, 1-(1-ethoxyethyl)-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1h-pyrazole
Molecular Formula
C13H23BN2O3
Molecular Weight
266.148  g/mol
InChI Key
IZKVGEWCELXYRI-UHFFFAOYSA-N

1 2D Structure

CAS 1029716-44-6

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
1-(1-ethoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
2.1.2 InChI
InChI=1S/C13H23BN2O3/c1-7-17-10(2)16-9-11(8-15-16)14-18-12(3,4)13(5,6)19-14/h8-10H,7H2,1-6H3
2.1.3 InChI Key
IZKVGEWCELXYRI-UHFFFAOYSA-N
2.1.4 Canonical SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CN(N=C2)C(C)OCC
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 1029716-44-6

2. 1-(1-ethoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1h-pyrazole

3. Ak-38163

4. 1-(1-ethoxyethyl)-1h-pyrazole-4-boronic Acid Pinacol Ester

5. 1-(1-ethoxyethyl)-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

6. 1-(1-ethoxyethyl)-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1h-pyrazole

7. 1-(1-ethoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

8. Pubchem18870

9. Ac1q35eg

10. Schembl872483

11. Ctk6f9932

12. Dtxsid30673882

13. Molport-006-704-945

14. Cs-m1565

15. Ks-000004ml

16. Anw-45477

17. Ce0120

18. Mfcd11857753

19. Akos015838747

20. Acn-025038

21. Qc-4756

22. Rtr-057562

23. Tra0006078

24. Am802855

25. As-19476

26. Br-38163

27. Da-16655

28. Kb-12442

29. Sc-28687

30. Ab0034476

31. Ax8196253

32. Tr-057562

33. 4ch-009773

34. Ft-0696244

35. St24026809

36. X8635

37. A-5867

38. 1h-pyrazole,1-(1-ethoxyethyl)-4-(4,4,5,5-tetrameth

39. 1h-pyrazole-1-(1-ethoxyethyl)-4-boronic Acid Pinacol Ester

40. (1-(1-ethoxyethyl)-1h-pyrazol-4-yl)boronic Acid Pinacol Ester

41. 1-(1-ethoxyethyl);-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl);-1h-pyrazole

42. 1h-pyrazole, 1-(1-ethoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-

43. 1h-pyrazole,1-(1-ethoxyethyl)-4-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-

44. 2-[1-(1-ethoxyethyl)-1h-pyrazole-4-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

45. 1-(1-ethoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1h-pyrazole, Aldrichcpr

2.3 Create Date
2010-07-26
3 Chemical and Physical Properties
Molecular Weight 266.148 g/mol
Molecular Formula C13H23BN2O3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Exact Mass266.18 g/mol
Monoisotopic Mass266.18 g/mol
Topological Polar Surface Area45.5 A^2
Heavy Atom Count19
Formal Charge0
Complexity309
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1
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