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    CAS 1280210-80-1

    BUILDING BLOCK

    PharmaCompass
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    2D Structure
    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

    2D Structure

    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 Weight 345.4 g/mol
    Molecular Formula C12H15N3O5S2
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count7
    Rotatable Bond Count2
    Exact Mass345.04531293 g/mol
    Monoisotopic Mass345.04531293 g/mol
    Topological Polar Surface Area135 Ų
    Heavy Atom Count22
    Formal Charge0
    Complexity455
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count2