3-chloro-N-(3-methyl-1-phenyl-1H-pyrazol-5-yl)quinoxalin-2-amine

• ChemBase ID: 233880
• Molecular Formular: C18H14ClN5
• Molecular Mass: 335.79026
• Monoisotopic Mass: 335.09377315
• SMILES: c1(n(nc(c1)C)c1ccccc1)Nc1nc2c(nc1Cl)cccc2
• Canonical SMILES: Cc1cc(n(n1)c1ccccc1)Nc1nc2ccccc2nc1Cl
• InChI: InChI=1S/C18H14ClN5/c1-12-11-16(24(23-12)13-7-3-2-4-8-13)22-18-17(19)20-14-9-5-6-10-15(14)21-18/h2-11H,1H3,(H,21,22)
• InChIKey: IJAMBXTZXRKPNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N-(3-methyl-1-phenyl-1H-pyrazol-5-yl)quinoxalin-2-amine
• IUPAC Traditional name: 3-chloro-N-(5-methyl-2-phenylpyrazol-3-yl)quinoxalin-2-amine
• Synonyms: 3-chloro-N-(3-methyl-1-phenyl-1H-pyrazol-5-yl)quinoxalin-2-amine

Database IDs

• MDL Number: MFCD02709749
• PubChem SID: 164289790
• PubChem CID: 1872273

CALCULATED PROPERTIES

• Acid pKa: 13.69928
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.4606056
• LogD (pH = 7.4): 4.464118
• Log P: 4.4641633
• Molar Refractivity: 94.3227 cm^3
• Polarizability: 37.57784 Å^3
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 178 - 180°C
• Hydrophobicity(logP): 5.183

Product Information

• Purity: 95%