2-(4,5-diphenyl-1H-pyrazol-1-yl)acetic acid

• ChemBase ID: 58558
• Molecular Formular: C17H14N2O2
• Molecular Mass: 278.30526
• Monoisotopic Mass: 278.1055277
• SMILES: c1(ccccc1)c1n(ncc1c1ccccc1)CC(=O)O
• Canonical SMILES: OC(=O)Cn1ncc(c1c1ccccc1)c1ccccc1
• InChI: InChI=1S/C17H14N2O2/c20-16(21)12-19-17(14-9-5-2-6-10-14)15(11-18-19)13-7-3-1-4-8-13/h1-11H,12H2,(H,20,21)
• InChIKey: GQUXXZISQANQTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4,5-diphenyl-1H-pyrazol-1-yl)acetic acid
• IUPAC Traditional name: (4,5-diphenylpyrazol-1-yl)acetic acid
• Synonyms: (4,5-Diphenyl-1H-pyrazol-1-yl)acetic acid

Database IDs

• MDL Number: MFCD12031063
• PubChem SID: 162063321
• PubChem CID: 14835404

CALCULATED PROPERTIES

• Acid pKa: 4.362935
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9266639
• LogD (pH = 7.4): 0.17649275
• Log P: 3.0935411
• Molar Refractivity: 91.1959 cm^3
• Polarizability: 33.28942 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false