5-(4-phenylphenyl)-1H-pyrazole-3-carboxylic acid

• ChemBase ID: 114061
• Molecular Formular: C16H12N2O2
• Molecular Mass: 264.27868
• Monoisotopic Mass: 264.08987763
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)c1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)c1[nH]nc(c1)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C16H12N2O2/c19-16(20)15-10-14(17-18-15)13-8-6-12(7-9-13)11-4-2-1-3-5-11/h1-10H,(H,17,18)(H,19,20)
• InChIKey: ASSWJYJXKAHOPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-phenylphenyl)-1H-pyrazole-3-carboxylic acid; 3-(4-phenylphenyl)-1H-pyrazole-5-carboxylic acid
• IUPAC Traditional name: 5-(4-phenylphenyl)-1H-pyrazole-3-carboxylic acid; 5-(4-phenylphenyl)-2H-pyrazole-3-carboxylic acid
• Synonyms: 5-Biphenyl-4-yl-1H-pyrazole-3-carboxylic acid; 3-biphenyl-4-yl-1{H}-pyrazole-5-carboxylic acid; 5-([1,1'-Biphenyl]-4-yl)-1H-pyrazole-3-carboxylic acid

Database IDs

• CAS Number: 1037816-85-5
• MDL Number: MFCD05170072; MFCD03030190
• PubChem SID: 162099474
• PubChem CID: 3880862

CALCULATED PROPERTIES

• Acid pKa: 3.1672134
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2260374
• LogD (pH = 7.4): 0.08408231
• Log P: 3.5353148
• Molar Refractivity: 76.7795 cm^3
• Polarizability: 31.423737 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 4.058

Product Information

• Purity: 95+%; 98%