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

• ChemBase ID: 231545
• Molecular Formular: C11H10Cl2N2O
• Molecular Mass: 257.1159
• Monoisotopic Mass: 256.01701831
• SMILES: N1(N=C(CC1=O)C)Cc1c(cc(cc1)Cl)Cl
• Canonical SMILES: Clc1ccc(c(c1)Cl)CN1N=C(CC1=O)C
• InChI: InChI=1S/C11H10Cl2N2O/c1-7-4-11(16)15(14-7)6-8-2-3-9(12)5-10(8)13/h2-3,5H,4,6H2,1H3
• InChIKey: OOUZIZMWGAJRTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03984489
• PubChem SID: 164287455
• PubChem CID: 3853348

CALCULATED PROPERTIES

• Acid pKa: 12.816357
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8013031
• LogD (pH = 7.4): 2.801303
• Log P: 2.8013046
• Molar Refractivity: 63.9371 cm^3
• Polarizability: 24.541492 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 128 - 130°C
• Hydrophobicity(logP): 2.615

Product Information

• Purity: 95%