1-[(2,6-dichlorophenyl)methyl]-3-methyl-4,5-dihydro-1H-pyrazol-5-one

• ChemBase ID: 231544
• Molecular Formular: C11H10Cl2N2O
• Molecular Mass: 257.1159
• Monoisotopic Mass: 256.01701831
• SMILES: N1(N=C(CC1=O)C)Cc1c(Cl)cccc1Cl
• Canonical SMILES: O=C1CC(=NN1Cc1c(Cl)cccc1Cl)C
• InChI: InChI=1S/C11H10Cl2N2O/c1-7-5-11(16)15(14-7)6-8-9(12)3-2-4-10(8)13/h2-4H,5-6H2,1H3
• InChIKey: MWTLFGBCJNUKKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2,6-dichlorophenyl)methyl]-3-methyl-4,5-dihydro-1H-pyrazol-5-one
• IUPAC Traditional name: 2-[(2,6-dichlorophenyl)methyl]-5-methyl-4H-pyrazol-3-one
• Synonyms: 2-(2,6-Dichloro-benzyl)-5-methyl-2,4-dihydro-pyrazol-3-one

Database IDs

• MDL Number: MFCD03984478
• PubChem SID: 164287454
• PubChem CID: 3597398

CALCULATED PROPERTIES

• Acid pKa: 12.8161545
• 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: 24.546154 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.615

Product Information

• Purity: 95%