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Also known as: 877399-73-0, 1-boc-4-(4-iodo-1h-pyrazol-1-yl)piperidine, 1-(4-boc-piperidyl)-4-iodopyrazole, Tert-butyl 4-(4-iodopyrazol-1-yl)piperidine-1-carboxylate, 1-piperidinecarboxylic acid, 4-(4-iodo-1h-pyrazol-1-yl)-, 1,1-dimethylethyl ester, Mfcd12913927
Molecular Formula
C13H20IN3O2
Molecular Weight
377.22  g/mol
InChI Key
IONGFFYQZADMPH-UHFFFAOYSA-N

CAS 877399-73-0
1 2D Structure

CAS 877399-73-0

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
tert-butyl 4-(4-iodopyrazol-1-yl)piperidine-1-carboxylate
2.1.2 InChI
InChI=1S/C13H20IN3O2/c1-13(2,3)19-12(18)16-6-4-11(5-7-16)17-9-10(14)8-15-17/h8-9,11H,4-7H2,1-3H3
2.1.3 InChI Key
IONGFFYQZADMPH-UHFFFAOYSA-N
2.1.4 Canonical SMILES
CC(C)(C)OC(=O)N1CCC(CC1)N2C=C(C=N2)I
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 877399-73-0

2. 1-boc-4-(4-iodo-1h-pyrazol-1-yl)piperidine

3. 1-(4-boc-piperidyl)-4-iodopyrazole

4. Tert-butyl 4-(4-iodopyrazol-1-yl)piperidine-1-carboxylate

5. 1-piperidinecarboxylic Acid, 4-(4-iodo-1h-pyrazol-1-yl)-, 1,1-dimethylethyl Ester

6. Mfcd12913927

7. 1-(1-boc-4-piperidinyl)-4-iodopyrazole

8. 4-(4-lodo-pyrazol-1-yl)-piperidine-1-carboxylic Acid Tert-butyl Ester

9. Tert-butyl4-(4-iodo-1h-pyrazol-1-yl)piperidine-1-carboxylate

10. Schembl2575742

11. Dtxsid40670342

12. Bcp09235

13. Ckb39973

14. Cs-m0267

15. Zinc38537892

16. 1-(4-boc-piperidino)-4-iodopyrazole

17. Akos015900595

18. 1-(4-boc-piperazino)-4-iodopyrazole

19. Pb43676

20. Ac-24303

21. Am807998

22. Ds-12778

23. Sy108766

24. Db-002182

25. Ft-0656577

26. 399b730

27. 1-(1-tert-butoxycarbonyl-4-piperidinyl)-4-iodopyrazole

28. T-butyl 4-(4-iodo-1h-pyrazol-1-yl)piperidine-1-carboxylate

29. 1-piperidinecarboxylic Acid, 4-(4-iodo-1h-pyrazol-1-yl)-, 1,1-dimethylethyl Ester

2.3 Create Date
2010-06-03
3 Chemical and Physical Properties
Molecular Weight 377.22 g/mol
Molecular Formula C13H20IN3O2
XLogP32.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Exact Mass377.06002 g/mol
Monoisotopic Mass377.06002 g/mol
Topological Polar Surface Area47.4 Ų
Heavy Atom Count19
Formal Charge0
Complexity324
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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