2-[4-(1H-pyrazol-1-ylmethyl)phenyl]benzonitrile

• ChemBase ID: 253503
• Molecular Formular: C17H13N3
• Molecular Mass: 259.30522
• Monoisotopic Mass: 259.11094743
• SMILES: n1(nccc1)Cc1ccc(c2c(C#N)cccc2)cc1
• Canonical SMILES: N#Cc1ccccc1c1ccc(cc1)Cn1cccn1
• InChI: InChI=1S/C17H13N3/c18-12-16-4-1-2-5-17(16)15-8-6-14(7-9-15)13-20-11-3-10-19-20/h1-11H,13H2
• InChIKey: ZCIMWPAAEBSURX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(1H-pyrazol-1-ylmethyl)phenyl]benzonitrile
• IUPAC Traditional name: 2-[4-(pyrazol-1-ylmethyl)phenyl]benzonitrile
• Synonyms: 4'-(1H-pyrazol-1-ylmethyl)-1,1'-biphenyl-2-carbonitrile

Database IDs

• MDL Number: MFCD09040550
• PubChem SID: 164309413
• PubChem CID: 16227861

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.6287773
• LogD (pH = 7.4): 3.628899
• Log P: 3.6289005
• Molar Refractivity: 90.4318 cm^3
• Polarizability: 31.351059 Å^3
• Polar Surface Area: 41.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.346

Product Information

• Purity: 95%