2-chloro-N-[3-(2,3-dihydro-1H-inden-5-yl)-1-phenyl-1H-pyrazol-5-yl]acetamide

• ChemBase ID: 240406
• Molecular Formular: C20H18ClN3O
• Molecular Mass: 351.82942
• Monoisotopic Mass: 351.11383989
• SMILES: c1(n(nc(c1)c1cc2c(cc1)CCC2)c1ccccc1)NC(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1cc(nn1c1ccccc1)c1ccc2c(c1)CCC2
• InChI: InChI=1S/C20H18ClN3O/c21-13-20(25)22-19-12-18(23-24(19)17-7-2-1-3-8-17)16-10-9-14-5-4-6-15(14)11-16/h1-3,7-12H,4-6,13H2,(H,22,25)
• InChIKey: LFIWSYWRECXBMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[3-(2,3-dihydro-1H-inden-5-yl)-1-phenyl-1H-pyrazol-5-yl]acetamide
• IUPAC Traditional name: 2-chloro-N-[5-(2,3-dihydro-1H-inden-5-yl)-2-phenylpyrazol-3-yl]acetamide
• Synonyms: 2-chloro-N-[3-(2,3-dihydro-1H-inden-5-yl)-1-phenyl-1H-pyrazol-5-yl]acetamide

Database IDs

• MDL Number: MFCD06360000
• PubChem SID: 164296316
• PubChem CID: 2529542

CALCULATED PROPERTIES

• Acid pKa: 12.788941
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.9641366
• LogD (pH = 7.4): 4.9641685
• Log P: 4.964171
• Molar Refractivity: 100.9346 cm^3
• Polarizability: 39.70458 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.346

Product Information

• Purity: 95%