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    CAS 139755-99-0

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 139755-99-0, 1-methyl-3-propylpyrazole-5-carboxylic acid, 2-methyl-5-propyl-2h-pyrazole-3-carboxylic acid, 2-methyl-5-propylpyrazole-3-carboxylic acid, 1h-pyrazole-5-carboxylic acid, 1-methyl-3-propyl-, 1-methyl-3-propyl-5-pyrazole carboxylic acid
    Molecular Formula
    C8H12N2O2
    Molecular Weight
    168.19  g/mol
    InChI Key
    KOABFSONXOOIIH-UHFFFAOYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    2-methyl-5-propylpyrazole-3-carboxylic acid
    2.1.2 InChI
    InChI=1S/C8H12N2O2/c1-3-4-6-5-7(8(11)12)10(2)9-6/h5H,3-4H2,1-2H3,(H,11,12)
    2.1.3 InChI Key
    KOABFSONXOOIIH-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CCCC1=NN(C(=C1)C(=O)O)C
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 139755-99-0

    2. 1-methyl-3-propylpyrazole-5-carboxylic Acid

    3. 2-methyl-5-propyl-2h-pyrazole-3-carboxylic Acid

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

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

    6. 1-methyl-3-propyl-5-pyrazole Carboxylic Acid

    7. Chemdiv2_002308

    8. Schembl727

    9. Zinc39727

    10. Dtxsid10343157

    11. Hms1375i20

    12. Bcp18688

    13. Bbl029602

    14. Mfcd02169703

    15. Stk662684

    16. Akos000300177

    17. Ms-2208

    18. Sb33319

    19. Ac-26376

    20. Am807207

    21. Db-032328

    22. 1-methyl-3-propyl-5-pyrazolecarboxylic Acid

    23. Cs-0006634

    24. Eu-0085829

    25. Ft-0643314

    26. 1-methyl-3-n-propylpyrazole-5-carboxylic Acid

    27. N12123

    28. 1-methyl-3-propyl-1h-pyrazole-5-carboxylicacid

    29. Pyrazole-5-carboxylic Acid, 1-methyl-3-propyl-

    30. 1-methyl-3-propyl-1h-5-pyrazole Carboxylic Acid

    31. 755m990

    32. Sr-01000530147

    33. 1-methyl-3-propyl-1h-pyrazole-5-carboxylic Acid #

    34. J-504931

    35. Sr-01000530147-1

    36. 1-methyl-3-propylpyrazole-5-carboxylic Acid, Aldrichcpr

    2.3 Create Date
    2005-03-27
    3 Chemical and Physical Properties
    Molecular Weight 168.19 g/mol
    Molecular Formula C8H12N2O2
    XLogP31.3
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count3
    Rotatable Bond Count3
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area55.1
    Heavy Atom Count12
    Formal Charge0
    Complexity172
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1