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    Dichloralantipyrine

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    2D Structure
    Also known as: Dichloralantipyrine, 480-30-8, Dichloralphenazone civ, Antipyrine, compound with chloral hydrate (1:2), 1,2-dihydro-1,5-dimethyl-2-phenyl-3h-pyrazol-3-one, compd. with 2,2,2-trichloro-1,1-ethanediol (1:2), Yyx637r279
    Molecular Formula
    C15H18Cl6N2O5
    Molecular Weight
    519.0  g/mol
    InChI Key
    ATKXDQOHNICLQW-UHFFFAOYSA-N
    FDA UNII
    YYX637R279
    Dichloralphenazone is a sedative composed of chloral hydrate and phenazone. It is typically found in combination products Nodolor and Midrin containing [isometheptene] and [acetaminophen] used for the relief of tension and vascular headaches. It is a US Schedule IV drug and its clinical use is limited.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    1,5-dimethyl-2-phenylpyrazol-3-one;2,2,2-trichloroethane-1,1-diol
    2.1.2 InChI
    InChI=1S/C11H12N2O.2C2H3Cl3O2/c1-9-8-11(14)13(12(9)2)10-6-4-3-5-7-10;2*3-2(4,5)1(6)7/h3-8H,1-2H3;2*1,6-7H
    2.1.3 InChI Key
    ATKXDQOHNICLQW-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CC1=CC(=O)N(N1C)C2=CC=CC=C2.C(C(Cl)(Cl)Cl)(O)O.C(C(Cl)(Cl)Cl)(O)O
    2.2 Other Identifiers
    2.2.1 UNII
    YYX637R279
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. Dichloralantipyrine

    2.3.2 Depositor-Supplied Synonyms

    1. Dichloralantipyrine

    2. 480-30-8

    3. Dichloralphenazone Civ

    4. Antipyrine, Compound With Chloral Hydrate (1:2)

    5. 1,2-dihydro-1,5-dimethyl-2-phenyl-3h-pyrazol-3-one, Compd. With 2,2,2-trichloro-1,1-ethanediol (1:2)

    6. Yyx637r279

    7. Kloralfenazon

    8. Dormuphar

    9. Ibiodorm

    10. Sominat

    11. Welldorm

    12. Sedor

    13. Dichloralantipyrin

    14. Einecs 207-546-0

    15. Unii-yyx637r279

    16. 3h-pyrazol-3-one, 1,2-dihydro-1,5-dimethyl-2-phenyl-, Compd. With 2,2,2-trichloro-1,1-ethanediol (1:2)

    17. Dichloralphenazone [usp:inn:ban]

    18. Dichloralphenazone (usp)

    19. 1,2-dihydro-1,5-dimethyl-2-phenyl-3h-pyrazol-3-one, Compound With 2,2,2-trichloroethane-1,1-diol (1:2)

    20. Schembl115159

    21. Antipyrine, Compd. With Chloral Hydrate (1:2)

    22. Dichloralphenazone [mi]

    23. Chembl1697834

    24. Dtxsid2022919

    25. Dichloralphenazone [vandf]

    26. Dichloralphenazone [mart.]

    27. Dichloralphenazone [who-dd]

    28. 1,5-dimethyl-2-phenylpyrazol-3-one;2,2,2-trichloroethane-1,1-diol

    29. Db01495

    30. Dichloralphenazone Civ [usp-rs]

    31. Dichloralphenazone [usp Impurity]

    32. Ft-0750065

    33. D03785

    34. Q5272471

    35. 1,2-dihydro-1,5-dimethyl-2-phenyl-3h-pyrazol-3-one Compd. With 2,2,2-trichloro-1,1-ethanediol (1:2)

    36. 1,5-dimethyl-2-phenyl-1,2-dihydro-3h-pyrazol-3-one - 2,2,2-trichloroethane-1,1-diol (1:2)

    37. 1,5-dimethyl-2-phenyl-1h-pyrazol-3(2h)-one Compound With 2,2,2-trichloroethane-1,1-diol (1:2)

    2.4 Create Date
    2005-08-08
    3 Chemical and Physical Properties
    Molecular Weight 519.0 g/mol
    Molecular Formula C15H18Cl6N2O5
    Hydrogen Bond Donor Count4
    Hydrogen Bond Acceptor Count6
    Rotatable Bond Count1
    Exact Mass517.931738 g/mol
    Monoisotopic Mass515.934688 g/mol
    Topological Polar Surface Area105 Ų
    Heavy Atom Count28
    Formal Charge0
    Complexity323
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count3
    4 Pharmacology and Biochemistry
    4.1 ATC Code

    N - Nervous system

    N05 - Psycholeptics

    N05C - Hypnotics and sedatives

    N05CC - Aldehydes and derivatives

    N05CC04 - Dichloralphenazone