5-chloro-1-methyl-3-phenyl-1H-pyrazole-4-carbonitrile

• ChemBase ID: 42356
• Molecular Formular: C11H8ClN3
• Molecular Mass: 217.65432
• Monoisotopic Mass: 217.04067495
• SMILES: c1(c(n(nc1c1ccccc1)C)Cl)C#N
• Canonical SMILES: N#Cc1c(nn(c1Cl)C)c1ccccc1
• InChI: InChI=1S/C11H8ClN3/c1-15-11(12)9(7-13)10(14-15)8-5-3-2-4-6-8/h2-6H,1H3
• InChIKey: GHXQDLMAWHLJMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-1-methyl-3-phenyl-1H-pyrazole-4-carbonitrile
• IUPAC Traditional name: 5-chloro-1-methyl-3-phenylpyrazole-4-carbonitrile
• Synonyms: 5-Chloro-1-methyl-3-phenyl-1H-pyrazole-4-carbonitrile

Database IDs

• MDL Number: MFCD01935950
• PubChem SID: 162047119
• PubChem CID: 2764375

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6093235
• LogD (pH = 7.4): 2.609333
• Log P: 2.609333
• Molar Refractivity: 70.2531 cm^3
• Polarizability: 23.600977 Å^3
• Polar Surface Area: 41.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 101 - 105 °C; 101-105°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%