1-benzyl-1H-pyrazole-4-carbonitrile

• ChemBase ID: 67022
• Molecular Formular: C11H9N3
• Molecular Mass: 183.20926
• Monoisotopic Mass: 183.0796473
• SMILES: n1(ncc(c1)C#N)Cc1ccccc1
• Canonical SMILES: N#Cc1cnn(c1)Cc1ccccc1
• InChI: InChI=1S/C11H9N3/c12-6-11-7-13-14(9-11)8-10-4-2-1-3-5-10/h1-5,7,9H,8H2
• InChIKey: GCGFLGKRYHSMKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-1H-pyrazole-4-carbonitrile
• IUPAC Traditional name: 1-benzylpyrazole-4-carbonitrile
• Synonyms: 1-Benzyl-1H-pyrazole-4-carbonitrile

Database IDs

• CAS Number: 121358-86-9
• MDL Number: MFCD09999186
• PubChem SID: 162032758
• PubChem CID: 14361420

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9816647
• LogD (pH = 7.4): 1.981675
• Log P: 1.9816751
• Molar Refractivity: 65.2956 cm^3
• Polarizability: 20.326109 Å^3
• Polar Surface Area: 41.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%