3-(4-phenylphenyl)-1H-pyrazole

• ChemBase ID: 40139
• Molecular Formular: C15H12N2
• Molecular Mass: 220.26918
• Monoisotopic Mass: 220.10004839
• SMILES: n1c(cc[nH]1)c1ccc(cc1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)c1ccc(cc1)c1n[nH]cc1
• InChI: InChI=1S/C15H12N2/c1-2-4-12(5-3-1)13-6-8-14(9-7-13)15-10-11-16-17-15/h1-11H,(H,16,17)
• InChIKey: DSMVTVVOTMNIHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-phenylphenyl)-1H-pyrazole
• IUPAC Traditional name: 3-(4-phenylphenyl)-1H-pyrazole
• Synonyms: 3-[1,1'-Biphenyl]-4-yl-1H-pyrazole

Database IDs

• MDL Number: MFCD02755978
• PubChem SID: 162044902
• PubChem CID: 2763402

CALCULATED PROPERTIES

• Acid pKa: 14.823915
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.9575546
• LogD (pH = 7.4): 3.9577286
• Log P: 3.9577308
• Molar Refractivity: 69.6458 cm^3
• Polarizability: 29.286207 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 160 - 161 °C; 160-161°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%