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    CAS 176969-34-9

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 176969-34-9, 1h-pyrazole-4-carboxylic acid, 3-(difluoromethyl)-1-methyl-, 3-(difluoromethyl)-1-methylpyrazole-4-carboxylic acid, 3-difluoromethyl-1-methylpyrazole-4-carboxylic acid, 1-methyl-3-(difluoromethyl)-1h-pyrazole-4-carboxylic acid, 20527oan56
    Molecular Formula
    C6H6F2N2O2
    Molecular Weight
    176.12  g/mol
    InChI Key
    RLOHOBNEYHBZID-UHFFFAOYSA-N
    FDA UNII
    20527OAN56
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    3-(difluoromethyl)-1-methylpyrazole-4-carboxylic acid
    2.1.2 InChI
    InChI=1S/C6H6F2N2O2/c1-10-2-3(6(11)12)4(9-10)5(7)8/h2,5H,1H3,(H,11,12)
    2.1.3 InChI Key
    RLOHOBNEYHBZID-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CN1C=C(C(=N1)C(F)F)C(=O)O
    2.2 Other Identifiers
    2.2.1 UNII
    20527OAN56
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 176969-34-9

    2. 1h-pyrazole-4-carboxylic Acid, 3-(difluoromethyl)-1-methyl-

    3. 3-(difluoromethyl)-1-methylpyrazole-4-carboxylic Acid

    4. 3-difluoromethyl-1-methylpyrazole-4-carboxylic Acid

    5. 1-methyl-3-(difluoromethyl)-1h-pyrazole-4-carboxylic Acid

    6. 20527oan56

    7. 3-difluoromethyl-1-methyl-1h-pyrazol-4-carboxylic Acid

    8. Unii-20527oan56

    9. Ec 700-093-4

    10. Schembl20141

    11. Amy3641

    12. Dtxsid80597105

    13. Fluxapyroxad Metabolite M700f001

    14. Bcp06762

    15. Mfcd11865267

    16. Stl583998

    17. Zinc40435261

    18. Akos015908989

    19. Cs-w021775

    20. Sb21896

    21. Ac-27621

    22. As-10658

    23. Db-065171

    24. D4949

    25. Ft-0686495

    26. Fluxapyroxad (bas 700 F)-tp Csaa798670

    27. A851862

    28. Difluoromethyl-1-methyl-1h-pyrazole-4-carboxylic Acid

    29. Q27253425

    30. 3-difluoromethyl-1-methyl-1h-pyrazole-4-carboxylic Acid

    31. F8889-4430

    32. 1h-pyrazole-4-carboxylicacid,3-(difluoromethyl)-1-methyl-

    33. 3-difluoromethyl-1-methyl-1h-pyrazol-4-ylcarboxylic Acid

    34. 3-(difluoromethyl)-1-methyl-1h-pyrazole-4-carboxylicacid

    2.4 Create Date
    2007-12-04
    3 Chemical and Physical Properties
    Molecular Weight 176.12 g/mol
    Molecular Formula C6H6F2N2O2
    XLogP30.4
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count5
    Rotatable Bond Count2
    Exact Mass176.03973376 g/mol
    Monoisotopic Mass176.03973376 g/mol
    Topological Polar Surface Area55.1 Ų
    Heavy Atom Count12
    Formal Charge0
    Complexity188
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1