(2E)-3-[3-(4-fluorophenyl)-1-phenyl-1H-pyrazol-4-yl]prop-2-enoic acid

• ChemBase ID: 228841
• Molecular Formular: C18H13FN2O2
• Molecular Mass: 308.3064232
• Monoisotopic Mass: 308.09610589
• SMILES: n1n(cc(c1c1ccc(cc1)F)/C=C/C(=O)O)c1ccccc1
• Canonical SMILES: OC(=O)/C=C/c1cn(nc1c1ccc(cc1)F)c1ccccc1
• InChI: InChI=1S/C18H13FN2O2/c19-15-9-6-13(7-10-15)18-14(8-11-17(22)23)12-21(20-18)16-4-2-1-3-5-16/h1-12H,(H,22,23)/b11-8+
• InChIKey: AYWXEYLKLHHKTH-DHZHZOJOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-[3-(4-fluorophenyl)-1-phenyl-1H-pyrazol-4-yl]prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoic acid
• Synonyms: 3-[3-(4-Fluoro-phenyl)-1-phenyl-1H-pyrazol-4-yl]-acrylic acid

Database IDs

• CAS Number: 108446-72-6
• MDL Number: MFCD02705652
• PubChem SID: 164284751
• PubChem CID: 2319253

CALCULATED PROPERTIES

• Acid pKa: 4.2975497
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1700969
• LogD (pH = 7.4): 1.4323604
• Log P: 4.397682
• Molar Refractivity: 86.4022 cm^3
• Polarizability: 33.869778 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 229 - 231°C
• Hydrophobicity(logP): 4.577

Product Information

• Purity: 95%