6-(1H-pyrazol-1-yl)pyridine-3-carbonitrile

• ChemBase ID: 252663
• Molecular Formular: C9H6N4
• Molecular Mass: 170.17074
• Monoisotopic Mass: 170.05924621
• SMILES: n1(c2ncc(C#N)cc2)nccc1
• Canonical SMILES: N#Cc1ccc(nc1)n1cccn1
• InChI: InChI=1S/C9H6N4/c10-6-8-2-3-9(11-7-8)13-5-1-4-12-13/h1-5,7H
• InChIKey: JIVJRKSMKHGTLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(1H-pyrazol-1-yl)pyridine-3-carbonitrile
• IUPAC Traditional name: 6-(pyrazol-1-yl)pyridine-3-carbonitrile
• Synonyms: 6-(1H-pyrazol-1-yl)nicotinonitrile

Database IDs

• MDL Number: MFCD08444474
• PubChem SID: 164308573
• PubChem CID: 16227368

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2919085
• LogD (pH = 7.4): 1.2919451
• Log P: 1.2919456
• Molar Refractivity: 48.2979 cm^3
• Polarizability: 17.672564 Å^3
• Polar Surface Area: 54.5 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.044

Product Information

• Purity: 95%