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

• ChemBase ID: 108517
• Molecular Formular: C10H9ClN2O
• Molecular Mass: 208.64426
• Monoisotopic Mass: 208.0403406
• SMILES: Cc1cc(=O)n([nH]1)c1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)n1[nH]c(cc1=O)C
• InChI: InChI=1S/C10H9ClN2O/c1-7-6-10(14)13(12-7)9-4-2-8(11)3-5-9/h2-6,12H,1H3
• InChIKey: BNMJZURGOFYNQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chlorophenyl)-5-methyl-2,3-dihydro-1H-pyrazol-3-one
• IUPAC Traditional name: 2-(4-chlorophenyl)-5-methyl-1H-pyrazol-3-one
• Synonyms: 1-(p-CHLOROPHENYL)-3-METHYL-5-PYRAZOLONE

Database IDs

• CAS Number: 13024-90-3
• PubChem SID: 162094338
• PubChem CID: 3442874

CALCULATED PROPERTIES

• Acid pKa: 8.266358
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8802236
• LogD (pH = 7.4): 1.8290405
• Log P: 1.8809224
• Molar Refractivity: 66.9398 cm^3
• Polarizability: 20.93281 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05207673

MP Biomedicals Rare Chemical collection