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    CAS 139756-00-6

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 139756-00-6, 1h-pyrazole-5-carboxylic acid, 1-methyl-4-nitro-3-propyl-, 2-methyl-4-nitro-5-propylpyrazole-3-carboxylic acid, 1-methyl-2-nitro-3-propyl-1h-pyrazole-5-carboxylic acid, Schembl1115, Oprea1_507899
    Molecular Formula
    C8H11N3O4
    Molecular Weight
    213.19  g/mol
    InChI Key
    GFORSNBMYCLGIE-UHFFFAOYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    2-methyl-4-nitro-5-propylpyrazole-3-carboxylic acid
    2.1.2 InChI
    InChI=1S/C8H11N3O4/c1-3-4-5-6(11(14)15)7(8(12)13)10(2)9-5/h3-4H2,1-2H3,(H,12,13)
    2.1.3 InChI Key
    GFORSNBMYCLGIE-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CCCC1=NN(C(=C1[N+](=O)[O-])C(=O)O)C
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 139756-00-6

    2. 1h-pyrazole-5-carboxylic Acid, 1-methyl-4-nitro-3-propyl-

    3. 2-methyl-4-nitro-5-propylpyrazole-3-carboxylic Acid

    4. 1-methyl-2-nitro-3-propyl-1h-pyrazole-5-carboxylic Acid

    5. Schembl1115

    6. Oprea1_507899

    7. Dtxsid00373029

    8. Zinc168938

    9. Bcp18689

    10. Mfcd02110857

    11. Akos004909106

    12. Am97558

    13. S12023

    14. Ac-27028

    15. As-19964

    16. Db-042485

    17. Cs-0166496

    18. Ft-0643315

    19. 756m006

    20. Sr-01000448247

    21. 1-methyl-4-nitro-3propylpyrazole-5-carboxylic Acid

    22. J-007312

    23. J-803031

    24. Sr-01000448247-1

    25. 1-methyl-4-nitro-3-propyl-1h-5-pyrazole Carboxylic Acid

    26. 2-methyl-4-nitro-5-propyl-2h-pyrazole-3-carboxylic Acid

    27. 1-methyl-4-nitro-3-propyl-1h-pyrazole-5-carboxylic Acid? (sildenafil Impurity

    28. 1-methyl-4-nitro-3-propylpyrazole-5-carboxylic Acid, Sildenafil Citrate Impurity

    29. Sildenafil Impurity ((1-methyl-4-nitro -3-n-propyl Pyrazole-5- Carboxylic Acid)

    2.3 Create Date
    2005-07-19
    3 Chemical and Physical Properties
    Molecular Weight 213.19 g/mol
    Molecular Formula C8H11N3O4
    XLogP31.1
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count5
    Rotatable Bond Count3
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area101
    Heavy Atom Count15
    Formal Charge0
    Complexity265
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1