methyl 1-phenyl-5-(4-phenylphenyl)-1H-pyrazole-3-carboxylate

• ChemBase ID: 73574
• Molecular Formular: C23H18N2O2
• Molecular Mass: 354.40122
• Monoisotopic Mass: 354.13682783
• SMILES: n1c(cc(n1c1ccccc1)c1ccc(cc1)c1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1cc(n(n1)c1ccccc1)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C23H18N2O2/c1-27-23(26)21-16-22(25(24-21)20-10-6-3-7-11-20)19-14-12-18(13-15-19)17-8-4-2-5-9-17/h2-16H,1H3
• InChIKey: QJPWDGHSTDNORX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-phenyl-5-(4-phenylphenyl)-1H-pyrazole-3-carboxylate
• IUPAC Traditional name: methyl 1-phenyl-5-(4-phenylphenyl)pyrazole-3-carboxylate
• Synonyms: 5-Biphenyl-4-yl-1-phenyl-1H-pyrazole-3-carboxylic acid methyl ester; Methyl 5-biphenyl-4-yl-1-phenyl-1H-pyrazole-3-carboxylate

Database IDs

• MDL Number: MFCD06245439
• PubChem SID: 162038493
• PubChem CID: 2771751

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.4628434
• LogD (pH = 7.4): 5.4628434
• Log P: 5.4628434
• Molar Refractivity: 106.2229 cm^3
• Polarizability: 43.89955 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Irritant