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    Chemistry

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    Also known as: 158353-15-2, Pyraclonil [iso], 1-(3-chloro-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yl)-5-[methyl(prop-2-ynyl)amino]pyrazole-4-carbonitrile, 6g02ks1s2v, Pyraclonil 100 microg/ml in acetonitrile, 1h-pyrazole-4-carbonitrile, 1-(3-chloro-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yl)-5-(methyl-2-propyn-1-ylamino)-
    Molecular Formula
    C15H15ClN6
    Molecular Weight
    314.77  g/mol
    InChI Key
    IHHMUBRVTJMLQO-UHFFFAOYSA-N
    FDA UNII
    6G02KS1S2V
    Pyraclonil
    1 2D Structure

    Pyraclonil

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    1-(3-chloro-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yl)-5-[methyl(prop-2-ynyl)amino]pyrazole-4-carbonitrile
    2.1.2 InChI
    InChI=1S/C15H15ClN6/c1-3-7-20(2)15-11(9-17)10-18-22(15)14-13(16)12-6-4-5-8-21(12)19-14/h1,10H,4-8H2,2H3
    2.1.3 InChI Key
    IHHMUBRVTJMLQO-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CN(CC#C)C1=C(C=NN1C2=NN3CCCCC3=C2Cl)C#N
    2.2 Other Identifiers
    2.2.1 UNII
    6G02KS1S2V
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 158353-15-2

    2. Pyraclonil [iso]

    3. 1-(3-chloro-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yl)-5-[methyl(prop-2-ynyl)amino]pyrazole-4-carbonitrile

    4. 6g02ks1s2v

    5. Pyraclonil 100 Microg/ml In Acetonitrile

    6. 1h-pyrazole-4-carbonitrile, 1-(3-chloro-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yl)-5-(methyl-2-propyn-1-ylamino)-

    7. Unii-6g02ks1s2v

    8. 1-(3-chloro-4,5,6,7-tetrahydropyrazolo(1,5-a)pyridin-2-yl)-5-(methyl(prop-2-ynyl)amino)pyrazole-4-carbonitrile

    9. Schembl39143

    10. Dtxsid3057989

    11. Chebi:81866

    12. Amy7524

    13. Ex-a925

    14. Bcp19113

    15. Mfcd11112213

    16. Zinc35822518

    17. Cs-3317

    18. As-35197

    19. Hy-17531

    20. Db-049794

    21. B8028

    22. Ft-0759346

    23. Pyraclonil, Pestanal(r), Analytical Standard

    24. C18613

    25. Q27155632

    26. 1-(3-chloro-4,5,6,7-tetrahydropyrazolo(1,5-a)pyridin-2-yl)-5-(methyl-2-propynylamino)-1h-pyrazole-4-carbonitrile

    27. 1-(3-chloro-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yl)-5-(methyl-2-propyn-1-ylamino)-1h-pyrazole-4-carbonitrile

    2.4 Create Date
    2006-10-26
    3 Chemical and Physical Properties
    Molecular Weight 314.77 g/mol
    Molecular Formula C15H15ClN6
    XLogP32.2
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count4
    Rotatable Bond Count3
    Exact Mass314.1046722 g/mol
    Monoisotopic Mass314.1046722 g/mol
    Topological Polar Surface Area62.7 Ų
    Heavy Atom Count22
    Formal Charge0
    Complexity507
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1

    API Reference Price

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    27-Mar-2021
    28-Jun-2024
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