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

• ChemBase ID: 239978
• Molecular Formular: C10H6ClN3
• Molecular Mass: 203.62774
• Monoisotopic Mass: 203.02502489
• SMILES: n1(c(c(cn1)C#N)Cl)c1ccccc1
• Canonical SMILES: N#Cc1cnn(c1Cl)c1ccccc1
• InChI: InChI=1S/C10H6ClN3/c11-10-8(6-12)7-13-14(10)9-4-2-1-3-5-9/h1-5,7H
• InChIKey: PUSZKFPOUNLXFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09959879
• PubChem SID: 164295888
• PubChem CID: 46741285

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2342136
• LogD (pH = 7.4): 2.2342157
• Log P: 2.2342157
• Molar Refractivity: 54.9472 cm^3
• Polarizability: 21.16102 Å^3
• Polar Surface Area: 41.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.439

Product Information

• Purity: 95%