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

• ChemBase ID: 92822
• Molecular Formular: C11H9N3
• Molecular Mass: 183.20926
• Monoisotopic Mass: 183.0796473
• SMILES: n1cccn1Cc1ccc(cc1)C#N
• Canonical SMILES: N#Cc1ccc(cc1)Cn1cccn1
• InChI: InChI=1S/C11H9N3/c12-8-10-2-4-11(5-3-10)9-14-7-1-6-13-14/h1-7H,9H2
• InChIKey: FPZADNOIMZEBTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-pyrazol-1-ylmethyl)benzonitrile
• IUPAC Traditional name: 4-(pyrazol-1-ylmethyl)benzonitrile
• Synonyms: 4-(1H-pyrazol-1-ylmethyl)benzonitrile; 4-(1H-Pyrazol-1-ylmethyl)benzonitrile 97%

Database IDs

• CAS Number: 179057-34-2
• MDL Number: MFCD07687291
• PubChem SID: 162079520
• PubChem CID: 8834695

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.981552
• LogD (pH = 7.4): 1.9816736
• Log P: 1.9816751
• Molar Refractivity: 65.2956 cm^3
• Polarizability: 20.319687 Å^3
• Polar Surface Area: 41.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 80-82°C
• Hydrophobicity(logP): 1.458

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%; 97%