(2E)-3-(4-ethoxyphenyl)-1-(1-ethyl-3-methyl-1H-pyrazol-4-yl)prop-2-en-1-one

• ChemBase ID: 28305
• Molecular Formular: C17H20N2O2
• Molecular Mass: 284.3529
• Monoisotopic Mass: 284.15247789
• SMILES: c1(c(nn(c1)CC)C)C(=O)/C=C/c1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)/C=C/C(=O)c1cn(nc1C)CC
• InChI: InChI=1S/C17H20N2O2/c1-4-19-12-16(13(3)18-19)17(20)11-8-14-6-9-15(10-7-14)21-5-2/h6-12H,4-5H2,1-3H3/b11-8+
• InChIKey: MNCPVRYDHNSBKQ-DHZHZOJOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(4-ethoxyphenyl)-1-(1-ethyl-3-methyl-1H-pyrazol-4-yl)prop-2-en-1-one
• IUPAC Traditional name: (2E)-3-(4-ethoxyphenyl)-1-(1-ethyl-3-methylpyrazol-4-yl)prop-2-en-1-one
• Synonyms: (2E)-3-(4-Ethoxyphenyl)-1-(1-ethyl-3-methyl-1H-pyrazol-4-yl)prop-2-en-1-one

Database IDs

• MDL Number: MFCD04045503
• PubChem SID: 160991612
• PubChem CID: 6211148

CALCULATED PROPERTIES

• Acid pKa: 16.161083
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0053248
• LogD (pH = 7.4): 3.005498
• Log P: 3.0055
• Molar Refractivity: 96.3323 cm^3
• Polarizability: 31.86633 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false