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

• ChemBase ID: 60930
• Molecular Formular: C11H11ClN2O
• Molecular Mass: 222.67084
• Monoisotopic Mass: 222.05599066
• SMILES: C1(C(=O)NN=C1C)Cc1ccc(Cl)cc1
• Canonical SMILES: O=C1NN=C(C1Cc1ccc(cc1)Cl)C
• InChI: InChI=1S/C11H11ClN2O/c1-7-10(11(15)14-13-7)6-8-2-4-9(12)5-3-8/h2-5,10H,6H2,1H3,(H,14,15)
• InChIKey: QMPVZTYWNUFOKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13811192
• PubChem SID: 162026671
• PubChem CID: 43826397

CALCULATED PROPERTIES

• Acid pKa: 11.763941
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.370461
• LogD (pH = 7.4): 2.370453
• Log P: 2.3704698
• Molar Refractivity: 58.8935 cm^3
• Polarizability: 22.61968 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false