4-(1H-pyrazol-1-yl)benzonitrile

• ChemBase ID: 286805
• Molecular Formular: C10H7N3
• Molecular Mass: 169.18268
• Monoisotopic Mass: 169.06399724
• SMILES: N#Cc1ccc(n2nccc2)cc1
• Canonical SMILES: N#Cc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C10H7N3/c11-8-9-2-4-10(5-3-9)13-7-1-6-12-13/h1-7H
• InChIKey: SLPWCEHHSRUSKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-pyrazol-1-yl)benzonitrile
• IUPAC Traditional name: 4-(pyrazol-1-yl)benzonitrile
• Synonyms: 4-(1H-Pyrazol-1-yl)benzonitrile

Database IDs

• CAS Number: 25699-83-6
• MDL Number: MFCD00869953
• PubChem SID: 180672336
• PubChem CID: 12079629

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9151033
• LogD (pH = 7.4): 1.9151598
• Log P: 1.9151605
• Molar Refractivity: 50.1413 cm^3
• Polarizability: 19.247366 Å^3
• Polar Surface Area: 41.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%