2-[4-(2-chloroacetyl)piperazin-1-yl]-2-(1-phenyl-1H-pyrazol-4-yl)acetonitrile

• ChemBase ID: 252860
• Molecular Formular: C17H18ClN5O
• Molecular Mass: 343.81072
• Monoisotopic Mass: 343.1199879
• SMILES: c1(cn(nc1)c1ccccc1)C(N1CCN(C(=O)CCl)CC1)C#N
• Canonical SMILES: N#CC(c1cnn(c1)c1ccccc1)N1CCN(CC1)C(=O)CCl
• InChI: InChI=1S/C17H18ClN5O/c18-10-17(24)22-8-6-21(7-9-22)16(11-19)14-12-20-23(13-14)15-4-2-1-3-5-15/h1-5,12-13,16H,6-10H2
• InChIKey: IHAYLIUSBQWJTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2-chloroacetyl)piperazin-1-yl]-2-(1-phenyl-1H-pyrazol-4-yl)acetonitrile
• IUPAC Traditional name: 2-[4-(2-chloroacetyl)piperazin-1-yl]-2-(1-phenylpyrazol-4-yl)acetonitrile
• Synonyms: [4-(chloroacetyl)piperazin-1-yl](1-phenyl-1H-pyrazol-4-yl)acetonitrile

Database IDs

• MDL Number: MFCD08691192
• PubChem SID: 164308770
• PubChem CID: 16227470

CALCULATED PROPERTIES

• Acid pKa: 13.184484
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3594947
• LogD (pH = 7.4): 1.3597039
• Log P: 1.3597072
• Molar Refractivity: 92.8461 cm^3
• Polarizability: 35.80977 Å^3
• Polar Surface Area: 65.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.605

Product Information

• Purity: 95%