1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one; bis(2,2,2-trichloroethane-1,1-diol)

• ChemBase ID: 1290
• Molecular Formular: C15H18Cl6N2O5
• Molecular Mass: 519.03182
• Monoisotopic Mass: 515.93468777
• SMILES: ClC(Cl)(Cl)C(O)O.ClC(Cl)(Cl)C(O)O.O=c1n(n(c(c1)C)C)c1ccccc1
• Canonical SMILES: OC(C(Cl)(Cl)Cl)O.OC(C(Cl)(Cl)Cl)O.O=c1cc(n(n1c1ccccc1)C)C
• 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
• InChIKey: ATKXDQOHNICLQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one; bis(2,2,2-trichloroethane-1,1-diol)
• IUPAC Traditional name: antipyrine; bis(tosyl)
• Synonyms: Dichloralphenazone

Database IDs

• CAS Number: 480-30-8
• PubChem SID: 46507898; 160964750
• PubChem CID: 10188

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2189686
• LogD (pH = 7.4): 1.2189718
• Log P: 1.2189718
• Molar Refractivity: 56.4168 cm^3
• Polarizability: 20.892574 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

DETAILS

DrugBank - DB01495

• Drug Groups: illicit; experimental
• References: Hindmarch I, Parrott AC: The effects of combined sedative and anxiolytic preparations on subjective aspects of sleep and objective measures of arousal and performance the morning following nocturnal medication. I: Acute doses. Arzneimittelforschung. 1980;30(6):1025-8. [Pubmed]
• External Links: Wikipedia

REFERENCES

• Hindmarch I, Parrott AC: The effects of combined sedative and anxiolytic preparations on subjective aspects of sleep and objective measures of arousal and performance the morning following nocturnal medication. I: Acute doses. Arzneimittelforschung. 1980;30(6):1025-8. Pubmed