CAS 1029716-44-6

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Also known as: 1029716-44-6, 1-(1-ethoxyethyl)-1h-pyrazole-4-boronic acid pinacol ester, 1-(1-ethoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole, Mfcd11857753, 1-(1-ethoxyethyl)-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1h-pyrazole, (1-(1-ethoxyethyl)-1h-pyrazol-4-yl)boronic acid pinacol ester

Molecular Formula

C₁₃H₂₃BN₂O₃

Molecular Weight

266.15 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)-1h-pyrazole-4-boronic Acid Pinacol Ester

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

4. Mfcd11857753

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

6. (1-(1-ethoxyethyl)-1h-pyrazol-4-yl)boronic Acid Pinacol Ester

7. Schembl872483

8. Dtxsid30673882

9. Bcp22043

10. Cs-m1565

11. Akos015838747

12. Sb12197

13. Ac-30031

14. Am802855

15. As-19476

16. Da-16655

17. Sy045931

18. Ft-0696244

19. A847786

20. 1-(1-ethoxyethyl)pyrazole-4-boronic Acid Pinacol Ester

21. 1h-pyrazole-1-(1-ethoxyethyl)-4-boronic Acid Pinacol Ester

22. 1-(1-ethoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)1h-pyrazole

23. 1h-pyrazole, 1-(1-ethoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-

24. 2-[1-(1-ethoxyethyl)-1h-pyrazole-4-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

25. 1-(1-ethoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1h-pyrazole, Aldrichcpr

26. 1-(1-ethoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1h-pyrazole;1-(1-ethoxyethyl)pyrazole-4-boronic Acid Pinacol Ester

2.3 Create Date

2010-07-26

3 Chemical and Physical Properties

Molecular Formula	C₁₃H₂₃BN₂O₃
Molecular Weight	266.15 g/mol
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	4
Exact Mass	266.1801728 g/mol
Monoisotopic Mass	266.1801728 g/mol
Topological Polar Surface Area	45.5 Å²
Heavy Atom Count	19
Formal Charge	0
Complexity	309
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1