3-(1H-pyrazol-1-yl)benzonitrile

• ChemBase ID: 101190
• Molecular Formular: C10H7N3
• Molecular Mass: 169.18268
• Monoisotopic Mass: 169.06399724
• SMILES: n1(nccc1)c1cc(C#N)ccc1
• Canonical SMILES: N#Cc1cccc(c1)n1cccn1
• InChI: InChI=1S/C10H7N3/c11-8-9-3-1-4-10(7-9)13-6-2-5-12-13/h1-7H
• InChIKey: KLZKYUMVLIQOFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-pyrazol-1-yl)benzonitrile
• IUPAC Traditional name: 3-(pyrazol-1-yl)benzonitrile
• Synonyms: 3-(1H-pyrazol-1-yl)benzonitrile

Database IDs

• CAS Number: 25699-82-5
• MDL Number: MFCD07772807
• PubChem SID: 162087499
• PubChem CID: 7164581

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9151034
• LogD (pH = 7.4): 1.9151598
• Log P: 1.9151605
• Molar Refractivity: 50.1413 cm^3
• Polarizability: 19.248407 Å^3
• Polar Surface Area: 41.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 61 - 63°C
• Hydrophobicity(logP): 1.829

Product Information

• Purity: 95%; 97%