2-(1H-pyrazol-1-yl)pyridine-3-carbonitrile

• ChemBase ID: 254896
• Molecular Formular: C9H6N4
• Molecular Mass: 170.17074
• Monoisotopic Mass: 170.05924621
• SMILES: n1(c2c(C#N)cccn2)nccc1
• Canonical SMILES: N#Cc1cccnc1n1cccn1
• InChI: InChI=1S/C9H6N4/c10-7-8-3-1-4-11-9(8)13-6-2-5-12-13/h1-6H
• InChIKey: TXYIYGOHWGLULK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-pyrazol-1-yl)pyridine-3-carbonitrile
• IUPAC Traditional name: 2-(pyrazol-1-yl)pyridine-3-carbonitrile
• Synonyms: 2-(1H-pyrazol-1-yl)nicotinonitrile

Database IDs

• CAS Number: 1152822-31-5
• MDL Number: MFCD09863419
• PubChem SID: 164310806
• PubChem CID: 28367834

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2919096
• LogD (pH = 7.4): 1.2919451
• Log P: 1.2919456
• Molar Refractivity: 48.2979 cm^3
• Polarizability: 17.678572 Å^3
• Polar Surface Area: 54.5 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114 - 116°C
• Hydrophobicity(logP): 1.044

Product Information

• Purity: 95%; 95+%