6-(1H-pyrazol-1-yl)pyridine-2-carbonitrile

• ChemBase ID: 277052
• Molecular Formular: C9H6N4
• Molecular Mass: 170.17074
• Monoisotopic Mass: 170.05924621
• SMILES: n1(c2nc(C#N)ccc2)nccc1
• Canonical SMILES: N#Cc1cccc(n1)n1cccn1
• InChI: InChI=1S/C9H6N4/c10-7-8-3-1-4-9(12-8)13-6-2-5-11-13/h1-6H
• InChIKey: BLXJHROZIGSIQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(1H-pyrazol-1-yl)pyridine-2-carbonitrile
• IUPAC Traditional name: 6-(pyrazol-1-yl)pyridine-2-carbonitrile
• Synonyms: 6-(1H-pyrazol-1-yl)pyridine-2-carbonitrile

Database IDs

• MDL Number: MFCD19686301
• PubChem SID: 164332962
• PubChem CID: 22939554

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6777588
• LogD (pH = 7.4): 1.6777955
• Log P: 1.6777959
• Molar Refractivity: 47.9259 cm^3
• Polarizability: 17.678328 Å^3
• Polar Surface Area: 54.5 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 116 - 118°C
• Hydrophobicity(logP): 0.781

Product Information

• Purity: 95%