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

• ChemBase ID: 229245
• Molecular Formular: C21H17ClN2O
• Molecular Mass: 348.82548
• Monoisotopic Mass: 348.10294085
• SMILES: N1(N=C(CC1c1ccccc1)c1cc2c(cc1)cccc2)C(=O)CCl
• Canonical SMILES: ClCC(=O)N1N=C(CC1c1ccccc1)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C21H17ClN2O/c22-14-21(25)24-20(16-7-2-1-3-8-16)13-19(23-24)18-11-10-15-6-4-5-9-17(15)12-18/h1-12,20H,13-14H2
• InChIKey: NAIOBCWYOBIMQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02720610
• PubChem SID: 164285155
• PubChem CID: 5019321

CALCULATED PROPERTIES

• Acid pKa: 17.924181
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.427161
• LogD (pH = 7.4): 4.4271836
• Log P: 4.427184
• Molar Refractivity: 99.907 cm^3
• Polarizability: 39.664948 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.444

Product Information

• Purity: 95%