2-(1H-pyrazol-1-ylmethyl)benzonitrile

• ChemBase ID: 254594
• Molecular Formular: C11H9N3
• Molecular Mass: 183.20926
• Monoisotopic Mass: 183.0796473
• SMILES: n1(nccc1)Cc1c(C#N)cccc1
• Canonical SMILES: N#Cc1ccccc1Cn1cccn1
• InChI: InChI=1S/C11H9N3/c12-8-10-4-1-2-5-11(10)9-14-7-3-6-13-14/h1-7H,9H2
• InChIKey: ZILRHRSJIQZNQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-pyrazol-1-ylmethyl)benzonitrile
• IUPAC Traditional name: 2-(pyrazol-1-ylmethyl)benzonitrile
• Synonyms: 2-(1H-pyrazol-1-ylmethyl)benzonitrile

Database IDs

• MDL Number: MFCD09863321
• PubChem SID: 164310504
• PubChem CID: 28368113

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9815521
• LogD (pH = 7.4): 1.9816736
• Log P: 1.9816751
• Molar Refractivity: 65.2956 cm^3
• Polarizability: 20.321136 Å^3
• Polar Surface Area: 41.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.598

Product Information

• Purity: 95%