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

• ChemBase ID: 231374
• Molecular Formular: C11H11ClN2O
• Molecular Mass: 222.67084
• Monoisotopic Mass: 222.05599066
• SMILES: N1(N=C(CC1=O)C)Cc1c(Cl)cccc1
• Canonical SMILES: CC1=NN(C(=O)C1)Cc1ccccc1Cl
• InChI: InChI=1S/C11H11ClN2O/c1-8-6-11(15)14(13-8)7-9-4-2-3-5-10(9)12/h2-5H,6-7H2,1H3
• InChIKey: BKIIPXRIUNXZCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02815348
• PubChem SID: 164287284
• PubChem CID: 3865057

CALCULATED PROPERTIES

• Acid pKa: 12.816357
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1972542
• LogD (pH = 7.4): 2.1972582
• Log P: 2.19726
• Molar Refractivity: 59.1323 cm^3
• Polarizability: 22.62214 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.902

Product Information

• Purity: 95%