3-(naphthalen-1-yl)-1-phenyl-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 264325
• Molecular Formular: C20H14N2O2
• Molecular Mass: 314.33736
• Monoisotopic Mass: 314.1055277
• SMILES: c1(c(nn(c1)c1ccccc1)c1c2c(ccc1)cccc2)C(=O)O
• Canonical SMILES: OC(=O)c1cn(nc1c1cccc2c1cccc2)c1ccccc1
• InChI: InChI=1S/C20H14N2O2/c23-20(24)18-13-22(15-9-2-1-3-10-15)21-19(18)17-12-6-8-14-7-4-5-11-16(14)17/h1-13H,(H,23,24)
• InChIKey: ZLZMLNRMYRYGSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(naphthalen-1-yl)-1-phenyl-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 3-(naphthalen-1-yl)-1-phenylpyrazole-4-carboxylic acid
• Synonyms: 3-(naphthalen-1-yl)-1-phenyl-1H-pyrazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD02714791
• PubChem SID: 164320235
• PubChem CID: 976649

CALCULATED PROPERTIES

• Acid pKa: 3.3596544
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.60982
• LogD (pH = 7.4): 1.325633
• Log P: 4.7391996
• Molar Refractivity: 92.8903 cm^3
• Polarizability: 38.32417 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 186 - 188°C
• Hydrophobicity(logP): 4.672

Product Information

• Purity: 95%