3-methyl-1-(2-methylphenyl)-4-[(4-methylphenyl)methylidene]-4,5-dihydro-1H-pyrazol-5-one

• ChemBase ID: 239972
• Molecular Formular: C19H18N2O
• Molecular Mass: 290.35902
• Monoisotopic Mass: 290.14191321
• SMILES: N1(C(=O)/C(=C/c2ccc(cc2)C)/C(=N1)C)c1c(C)cccc1
• Canonical SMILES: Cc1ccc(cc1)/C=C/1\C(=NN(C1=O)c1ccccc1C)C
• InChI: InChI=1S/C19H18N2O/c1-13-8-10-16(11-9-13)12-17-15(3)20-21(19(17)22)18-7-5-4-6-14(18)2/h4-12H,1-3H3
• InChIKey: CLEIVDROEWZWID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09959874
• PubChem SID: 164295882
• PubChem CID: 46741281

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.60799
• LogD (pH = 7.4): 4.60799
• Log P: 4.60799
• Molar Refractivity: 89.7213 cm^3
• Polarizability: 33.700478 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.261

Product Information

• Purity: 95%