CAS 877399-73-0

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BUILDING BLOCK

1 Suppliers, 1 End Use APIs, 13 Related Intermediates

1 Suppliers
1 End Use APIs
13 Related Intermediates

Chemistry

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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

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 Formula	C₁₃H₂₀IN₃O₂
Molecular Weight	377.22 g/mol
XLogP3	2.2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Exact Mass	377.06002 g/mol
Monoisotopic Mass	377.06002 g/mol
Topological Polar Surface Area	47.4 Å²
Heavy Atom Count	19
Formal Charge	0
Complexity	324
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1