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

• ChemBase ID: 253124
• Molecular Formular: C11H9N3
• Molecular Mass: 183.20926
• Monoisotopic Mass: 183.0796473
• SMILES: n1(ncc(c1)CC#N)c1ccccc1
• Canonical SMILES: N#CCc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C11H9N3/c12-7-6-10-8-13-14(9-10)11-4-2-1-3-5-11/h1-5,8-9H,6H2
• InChIKey: BWPUFKQLCCDCHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 51412-23-8
• MDL Number: MFCD01995560
• PubChem SID: 164309034
• PubChem CID: 4067612

CALCULATED PROPERTIES

• Acid pKa: 12.620092
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7547295
• LogD (pH = 7.4): 1.7547585
• Log P: 1.7547615
• Molar Refractivity: 54.7066 cm^3
• Polarizability: 20.93823 Å^3
• Polar Surface Area: 41.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 38 - 40°C
• Hydrophobicity(logP): 1.618

Product Information

• Purity: 95%