2-chloro-1-[5-(4-methoxyphenyl)-3-phenyl-4,5-dihydro-1H-pyrazol-1-yl]ethan-1-one

• ChemBase ID: 229286
• Molecular Formular: C18H17ClN2O2
• Molecular Mass: 328.79278
• Monoisotopic Mass: 328.09785547
• SMILES: N1(N=C(CC1c1ccc(cc1)OC)c1ccccc1)C(=O)CCl
• Canonical SMILES: ClCC(=O)N1N=C(CC1c1ccc(cc1)OC)c1ccccc1
• InChI: InChI=1S/C18H17ClN2O2/c1-23-15-9-7-14(8-10-15)17-11-16(13-5-3-2-4-6-13)20-21(17)18(22)12-19/h2-10,17H,11-12H2,1H3
• InChIKey: YJDRECSFQDETIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-[5-(4-methoxyphenyl)-3-phenyl-4,5-dihydro-1H-pyrazol-1-yl]ethan-1-one
• IUPAC Traditional name: 2-chloro-1-[5-(4-methoxyphenyl)-3-phenyl-4,5-dihydropyrazol-1-yl]ethanone
• Synonyms: 2-Chloro-1-[5-(4-methoxy-phenyl)-3-phenyl-4,5-dihydro-pyrazol-1-yl]-ethanone

Database IDs

• MDL Number: MFCD02720609
• PubChem SID: 164285196
• PubChem CID: 3685565

CALCULATED PROPERTIES

• Acid pKa: 17.924187
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.2800248
• LogD (pH = 7.4): 3.280036
• Log P: 3.280036
• Molar Refractivity: 89.92 cm^3
• Polarizability: 34.660057 Å^3
• Polar Surface Area: 41.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.189

Product Information

• Purity: 95%