1,3-diphenyl-1H-pyrazole-5-diazonium chloride

• ChemBase ID: 82315
• Molecular Formular: C15H11ClN4
• Molecular Mass: 282.72764
• Monoisotopic Mass: 282.06722405
• SMILES: n1(c2ccccc2)c(cc(n1)c1ccccc1)[N+]#N.[Cl-]
• Canonical SMILES: N#[N+]c1cc(nn1c1ccccc1)c1ccccc1.[Cl-]
• InChI: InChI=1S/C15H11N4.ClH/c16-17-15-11-14(12-7-3-1-4-8-12)18-19(15)13-9-5-2-6-10-13;/h1-11H;1H/q+1;/p-1
• InChIKey: DGCCRIJOJGDQDX-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-diphenyl-1H-pyrazole-5-diazonium chloride
• IUPAC Traditional name: 2,5-diphenylpyrazole-3-diazonium chloride
• Synonyms: 1-(1,3-diphenyl-1H-pyrazol-5-yl)diaz-1-yn-1-ium chloride

Database IDs

• MDL Number: MFCD00277043
• PubChem SID: 162069434
• PubChem CID: 2778365

CALCULATED PROPERTIES

• Acid pKa: 17.220785
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.0179243
• LogD (pH = 7.4): 4.0179243
• Log P: 4.0179243
• Molar Refractivity: 94.0833 cm^3
• Polarizability: 29.79031 Å^3
• Polar Surface Area: 45.97 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true