1,3-diphenyl-1H-pyrazole-4-carbohydrazide

• ChemBase ID: 230510
• Molecular Formular: C16H14N4O
• Molecular Mass: 278.30856
• Monoisotopic Mass: 278.11676109
• SMILES: c1(c(nn(c1)c1ccccc1)c1ccccc1)C(=O)NN
• Canonical SMILES: NNC(=O)c1cn(nc1c1ccccc1)c1ccccc1
• InChI: InChI=1S/C16H14N4O/c17-18-16(21)14-11-20(13-9-5-2-6-10-13)19-15(14)12-7-3-1-4-8-12/h1-11H,17H2,(H,18,21)
• InChIKey: HYWOFZAKNCIVFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-diphenyl-1H-pyrazole-4-carbohydrazide
• IUPAC Traditional name: 1,3-diphenylpyrazole-4-carbohydrazide
• Synonyms: 1,3-Diphenyl-1H-pyrazole-4-carboxylic acid hydrazide

Database IDs

• MDL Number: MFCD02707555
• PubChem SID: 164286420
• PubChem CID: 2322015

CALCULATED PROPERTIES

• Acid pKa: 13.326586
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.6456728
• LogD (pH = 7.4): 2.6462963
• Log P: 2.6463046
• Molar Refractivity: 82.7464 cm^3
• Polarizability: 32.664684 Å^3
• Polar Surface Area: 72.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 161 - 163°C
• Hydrophobicity(logP): 2.435

Product Information

• Purity: 95%