5-(naphthalen-2-yl)-1-phenyl-1H-pyrazole-3-carboxylic acid

• ChemBase ID: 73645
• Molecular Formular: C20H14N2O2
• Molecular Mass: 314.33736
• Monoisotopic Mass: 314.1055277
• SMILES: n1c(cc(n1c1ccccc1)c1cc2ccccc2cc1)C(=O)O
• Canonical SMILES: OC(=O)c1cc(n(n1)c1ccccc1)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C20H14N2O2/c23-20(24)18-13-19(22(21-18)17-8-2-1-3-9-17)16-11-10-14-6-4-5-7-15(14)12-16/h1-13H,(H,23,24)
• InChIKey: FPCDSWNFZGRAOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(naphthalen-2-yl)-1-phenyl-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 5-(naphthalen-2-yl)-1-phenylpyrazole-3-carboxylic acid
• Synonyms: 5-Naphth-2-yl-1-phenyl-1H-pyrazole-3-carboxylic acid

Database IDs

• CAS Number: 144252-16-4
• MDL Number: MFCD06245487
• PubChem SID: 162038564
• PubChem CID: 2771810

CALCULATED PROPERTIES

• Acid pKa: 3.1566594
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3409214
• LogD (pH = 7.4): 1.2063752
• Log P: 4.6592007
• Molar Refractivity: 92.7678 cm^3
• Polarizability: 38.317028 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant