4-[3-(2-chloroacetyl)-2,5-dimethyl-1H-pyrrol-1-yl]-1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one

• ChemBase ID: 231428
• Molecular Formular: C19H20ClN3O2
• Molecular Mass: 357.834
• Monoisotopic Mass: 357.12440458
• SMILES: c1(n2c(c(cc2C)C(=O)CCl)C)c(=O)n(n(c1C)C)c1ccccc1
• Canonical SMILES: ClCC(=O)c1cc(n(c1C)c1c(=O)n(n(c1C)C)c1ccccc1)C
• InChI: InChI=1S/C19H20ClN3O2/c1-12-10-16(17(24)11-20)13(2)22(12)18-14(3)21(4)23(19(18)25)15-8-6-5-7-9-15/h5-10H,11H2,1-4H3
• InChIKey: RGVJYHXOUGSGIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(2-chloroacetyl)-2,5-dimethyl-1H-pyrrol-1-yl]-1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one
• IUPAC Traditional name: 4-[3-(2-chloroacetyl)-2,5-dimethylpyrrol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one
• Synonyms: 4-[3-(2-Chloro-acetyl)-2,5-dimethyl-pyrrol-1-yl]-1,5-dimethyl-2-phenyl-1,2-dihydro-pyrazol-3-one

Database IDs

• MDL Number: MFCD03968139
• PubChem SID: 164287338
• PubChem CID: 5150932

CALCULATED PROPERTIES

• Acid pKa: 15.315848
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7313452
• LogD (pH = 7.4): 2.7313454
• Log P: 2.7313454
• Molar Refractivity: 101.2918 cm^3
• Polarizability: 37.366306 Å^3
• Polar Surface Area: 45.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 160 - 162°C
• Hydrophobicity(logP): 2.104

Product Information

• Purity: 95%