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

• ChemBase ID: 229244
• Molecular Formular: C22H19ClN2O2
• Molecular Mass: 378.85146
• Monoisotopic Mass: 378.11350554
• SMILES: N1(N=C(CC1c1ccc(cc1)OC)c1cc2c(cc1)cccc2)C(=O)CCl
• Canonical SMILES: COc1ccc(cc1)C1CC(=NN1C(=O)CCl)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C22H19ClN2O2/c1-27-19-10-8-16(9-11-19)21-13-20(24-25(21)22(26)14-23)18-7-6-15-4-2-3-5-17(15)12-18/h2-12,21H,13-14H2,1H3
• InChIKey: JFJHUEIAEMBBMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02720608
• PubChem SID: 164285154
• PubChem CID: 5019320

CALCULATED PROPERTIES

• Acid pKa: 17.924181
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.2694964
• LogD (pH = 7.4): 4.2695127
• Log P: 4.2695127
• Molar Refractivity: 106.3702 cm^3
• Polarizability: 42.164097 Å^3
• Polar Surface Area: 41.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.363

Product Information

• Purity: 95%