2-(3,5-diphenyl-1H-pyrazol-1-yl)acetic acid

• ChemBase ID: 14064
• Molecular Formular: C17H14N2O2
• Molecular Mass: 278.30526
• Monoisotopic Mass: 278.1055277
• SMILES: c1(n(nc(c1)c1ccccc1)CC(=O)O)c1ccccc1
• Canonical SMILES: OC(=O)Cn1nc(cc1c1ccccc1)c1ccccc1
• InChI: InChI=1S/C17H14N2O2/c20-17(21)12-19-16(14-9-5-2-6-10-14)11-15(18-19)13-7-3-1-4-8-13/h1-11H,12H2,(H,20,21)
• InChIKey: IIHJYPFNYZEWPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,5-diphenyl-1H-pyrazol-1-yl)acetic acid
• IUPAC Traditional name: (3,5-diphenylpyrazol-1-yl)acetic acid
• Synonyms: (3,5-Diphenyl-pyrazol-1-yl)-acetic acid

Database IDs

• CAS Number: 93323-67-2
• MDL Number: MFCD00299897
• PubChem SID: 160977371
• PubChem CID: 824607

CALCULATED PROPERTIES

• Acid pKa: 4.350129
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2998147
• LogD (pH = 7.4): 0.55210245
• Log P: 3.4793913
• Molar Refractivity: 90.8239 cm^3
• Polarizability: 33.287926 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