CAS 1280210-80-1

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Also known as: 1280210-80-1, 2-(methylsulfonyl)-2,4,5,6-tetrahydropyrrolo-[3,4-c]pyrazole benzenesulfonate, Benzenesulfonic acid;2-methylsulfonyl-5,6-dihydro-4h-pyrrolo[3,4-c]pyrazole, Mfcd28144046, 2-(methylsulfonyl)-2,4,5,6-tetrahydropyrrolo[3,4-c]pyrazol-5-ium benzenesulfonate, Omarigliptin intermediate ii

Molecular Formula

C₁₂H₁₅N₃O₅S₂

Molecular Weight

345.4 g/mol

InChI Key

PKMDOTHXIGJTKH-UHFFFAOYSA-N

1 2D Structure

CAS 1280210-80-1

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

benzenesulfonic acid;2-methylsulfonyl-5,6-dihydro-4H-pyrrolo[3,4-c]pyrazole

2.1.2 InChI

InChI=1S/C6H9N3O2S.C6H6O3S/c1-12(10,11)9-4-5-2-7-3-6(5)8-9;7-10(8,9)6-4-2-1-3-5-6/h4,7H,2-3H2,1H3;1-5H,(H,7,8,9)

2.1.3 InChI Key

PKMDOTHXIGJTKH-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CS(=O)(=O)N1C=C2CNCC2=N1.C1=CC=C(C=C1)S(=O)(=O)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 1280210-80-1

2. 2-(methylsulfonyl)-2,4,5,6-tetrahydropyrrolo-[3,4-c]pyrazole Benzenesulfonate

3. Benzenesulfonic Acid;2-methylsulfonyl-5,6-dihydro-4h-pyrrolo[3,4-c]pyrazole

4. Mfcd28144046

5. 2-(methylsulfonyl)-2,4,5,6-tetrahydropyrrolo[3,4-c]pyrazol-5-ium Benzenesulfonate

6. Omarigliptin Intermediate Ii

7. Mk-3102intermediate3

8. Mk-3102 Intermediate3

9. Omarigliptin Intermediate 2

10. Mk-3102 Intermediate Iii

11. Ambz0101

12. Schembl9897082

13. C12h15n3o5s2

14. Bcp09769

15. Cs-b1215

16. Akos025396353

17. Am85543

18. Sb17815

19. Omarigliptin(mk-3102) Intermediate 2

20. Ac-28994

21. As-49754

22. Da-27645

23. Sy237912

24. Ft-0699758

25. L10010

26. A857082

27. A1-00422

28. 2-methanesulfonyl-4h,5h,6h-pyrrolo[3,4-c]pyrazole Benzenesulfonic Acid

29. 2-(methylsulfonyl)-2,4,5,6-tetrahydropyrrolo[3,4-c]pyrazole Benzenesulfonic Acid Salt

30. Pyrrolo[3,4-]yrazole, 2,4,5,6-etrahydro-2-(methylsulfonyl)-, Benzenesulfonate

31. Pyrrolo[3,4-c]pyrazole, 2,4,5,6-tetrahydro-2-(methylsulfonyl)-, Benzenesulfonate (1:1)

32. 2-(methylsulfonyl)-2,4,5,6-tetrahydropyrrolo[3,4-c]pyrazole;2-(methylsulfonyl)-2,4,5,6-tetrahydropyrrolo[3,4-c]pyrazole Benzenesulfonate

33. Pyrrolo[3,_4-_c]_pyrazole, 2,_4,_5,_6-_tetrahydro-_2-_(methylsulfonyl)_-_, Benzenesulfonate

2.3 Create Date

2012-08-08

3 Chemical and Physical Properties

Molecular Formula	C₁₂H₁₅N₃O₅S₂
Molecular Weight	345.4 g/mol
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	2
Exact Mass	345.04531293 g/mol
Monoisotopic Mass	345.04531293 g/mol
Topological Polar Surface Area	135 Å²
Heavy Atom Count	22
Formal Charge	0
Complexity	455
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	2