1-(4-chlorophenyl)-3-methyl-4-[(4-methylphenyl)methylidene]-4,5-dihydro-1H-pyrazol-5-one

• ChemBase ID: 239973
• Molecular Formular: C18H15ClN2O
• Molecular Mass: 310.7775
• Monoisotopic Mass: 310.08729079
• SMILES: C\1(=C\c2ccc(cc2)C)/C(=O)N(N=C1C)c1ccc(cc1)Cl
• Canonical SMILES: Cc1ccc(cc1)/C=C/1\C(=NN(C1=O)c1ccc(cc1)Cl)C
• InChI: InChI=1S/C18H15ClN2O/c1-12-3-5-14(6-4-12)11-17-13(2)20-21(18(17)22)16-9-7-15(19)8-10-16/h3-11H,1-2H3
• InChIKey: MJZUGSWYRXVEJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chlorophenyl)-3-methyl-4-[(4-methylphenyl)methylidene]-4,5-dihydro-1H-pyrazol-5-one
• IUPAC Traditional name: 2-(4-chlorophenyl)-5-methyl-4-[(4-methylphenyl)methylidene]pyrazol-3-one
• Synonyms: 1-(4-chlorophenyl)-3-methyl-4-[(4-methylphenyl)methylidene]-4,5-dihydro-1H-pyrazol-5-one

Database IDs

• MDL Number: MFCD01157672
• PubChem SID: 164295883
• PubChem CID: 789571

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.698613
• LogD (pH = 7.4): 4.698613
• Log P: 4.698613
• Molar Refractivity: 89.4849 cm^3
• Polarizability: 33.771027 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.475

Product Information

• Purity: 95%