2-chloro-N-[1-phenyl-3-(5,6,7,8-tetrahydronaphthalen-2-yl)-1H-pyrazol-5-yl]acetamide

• ChemBase ID: 241859
• Molecular Formular: C21H20ClN3O
• Molecular Mass: 365.856
• Monoisotopic Mass: 365.12948996
• SMILES: c1(n(nc(c1)c1cc2c(cc1)CCCC2)c1ccccc1)NC(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1cc(nn1c1ccccc1)c1ccc2c(c1)CCCC2
• InChI: InChI=1S/C21H20ClN3O/c22-14-21(26)23-20-13-19(24-25(20)18-8-2-1-3-9-18)17-11-10-15-6-4-5-7-16(15)12-17/h1-3,8-13H,4-7,14H2,(H,23,26)
• InChIKey: UIRRNMCPUMAJRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[1-phenyl-3-(5,6,7,8-tetrahydronaphthalen-2-yl)-1H-pyrazol-5-yl]acetamide
• IUPAC Traditional name: 2-chloro-N-[2-phenyl-5-(5,6,7,8-tetrahydronaphthalen-2-yl)pyrazol-3-yl]acetamide
• Synonyms: 2-chloro-N-[1-phenyl-3-(5,6,7,8-tetrahydronaphthalen-2-yl)-1H-pyrazol-5-yl]acetamide

Database IDs

• MDL Number: MFCD06366762
• PubChem SID: 164297769
• PubChem CID: 2578206

CALCULATED PROPERTIES

• Acid pKa: 12.788942
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.408705
• LogD (pH = 7.4): 5.408737
• Log P: 5.4087396
• Molar Refractivity: 105.5356 cm^3
• Polarizability: 41.54969 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.905

Product Information

• Purity: 95%