1-phenyl-1H-pyrazole-4-carbonitrile

• ChemBase ID: 252820
• Molecular Formular: C10H7N3
• Molecular Mass: 169.18268
• Monoisotopic Mass: 169.06399724
• SMILES: n1(ncc(c1)C#N)c1ccccc1
• Canonical SMILES: N#Cc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C10H7N3/c11-6-9-7-12-13(8-9)10-4-2-1-3-5-10/h1-5,7-8H
• InChIKey: QXUOMWCBAUSGQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenyl-1H-pyrazole-4-carbonitrile
• IUPAC Traditional name: 1-phenylpyrazole-4-carbonitrile
• Synonyms: 1-phenyl-1H-pyrazole-4-carbonitrile

Database IDs

• CAS Number: 709-04-6
• MDL Number: MFCD08691162
• PubChem SID: 164308730
• PubChem CID: 10909970

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9151556
• LogD (pH = 7.4): 1.9151604
• Log P: 1.9151605
• Molar Refractivity: 50.1413 cm^3
• Polarizability: 19.252518 Å^3
• Polar Surface Area: 41.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.133

Product Information

• Purity: 95%