2-chloro-N-(1-phenyl-3-propyl-1H-pyrazol-5-yl)acetamide

• ChemBase ID: 235088
• Molecular Formular: C14H16ClN3O
• Molecular Mass: 277.74934
• Monoisotopic Mass: 277.09818983
• SMILES: c1(n(nc(c1)CCC)c1ccccc1)NC(=O)CCl
• Canonical SMILES: CCCc1nn(c(c1)NC(=O)CCl)c1ccccc1
• InChI: InChI=1S/C14H16ClN3O/c1-2-6-11-9-13(16-14(19)10-15)18(17-11)12-7-4-3-5-8-12/h3-5,7-9H,2,6,10H2,1H3,(H,16,19)
• InChIKey: JFZBHJLHWLTYRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(1-phenyl-3-propyl-1H-pyrazol-5-yl)acetamide
• IUPAC Traditional name: 2-chloro-N-(2-phenyl-5-propylpyrazol-3-yl)acetamide
• Synonyms: 2-chloro-N-(1-phenyl-3-propyl-1H-pyrazol-5-yl)acetamide

Database IDs

• MDL Number: MFCD06337051
• PubChem SID: 164290998
• PubChem CID: 2120347

CALCULATED PROPERTIES

• Acid pKa: 12.852577
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1996849
• LogD (pH = 7.4): 3.1998801
• Log P: 3.1998842
• Molar Refractivity: 77.1086 cm^3
• Polarizability: 29.548815 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.562

Product Information

• Purity: 95%