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

• ChemBase ID: 252793
• Molecular Formular: C11H9N3
• Molecular Mass: 183.20926
• Monoisotopic Mass: 183.0796473
• SMILES: n1(nccc1)c1ccc(cc1)CC#N
• Canonical SMILES: N#CCc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C11H9N3/c12-7-6-10-2-4-11(5-3-10)14-9-1-8-13-14/h1-5,8-9H,6H2
• InChIKey: QGSWQGPKRSYWGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 143426-55-5
• MDL Number: MFCD08691146
• PubChem SID: 164308703
• PubChem CID: 16227429

CALCULATED PROPERTIES

• Acid pKa: 14.523038
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7547044
• LogD (pH = 7.4): 1.7547607
• Log P: 1.7547615
• Molar Refractivity: 54.7066 cm^3
• Polarizability: 20.93768 Å^3
• Polar Surface Area: 41.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 127 - 129°C
• Hydrophobicity(logP): 1.618

Product Information

• Purity: 95%