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

• ChemBase ID: 73644
• Molecular Formular: C20H14N2O2
• Molecular Mass: 314.33736
• Monoisotopic Mass: 314.1055277
• SMILES: n1(c2ccccc2)c(cc(n1)C(=O)O)c1cccc2ccccc12
• Canonical SMILES: OC(=O)c1cc(n(n1)c1ccccc1)c1cccc2c1cccc2
• InChI: InChI=1S/C20H14N2O2/c23-20(24)18-13-19(22(21-18)15-9-2-1-3-10-15)17-12-6-8-14-7-4-5-11-16(14)17/h1-13H,(H,23,24)
• InChIKey: ZDMTTWOBEHFYKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(naphthalen-1-yl)-1-phenyl-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 5-(naphthalen-1-yl)-1-phenylpyrazole-3-carboxylic acid
• Synonyms: 5-Naphth-1-yl-1-phenyl-1H-pyrazole-3-carboxylic acid

Database IDs

• MDL Number: MFCD06245486
• PubChem SID: 162038563
• PubChem CID: 2771809

CALCULATED PROPERTIES

• Acid pKa: 3.156195
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3405297
• LogD (pH = 7.4): 1.2063074
• Log P: 4.6592007
• Molar Refractivity: 92.7678 cm^3
• Polarizability: 38.319977 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant