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

• ChemBase ID: 228830
• Molecular Formular: C16H12N2O2S
• Molecular Mass: 296.34368
• Monoisotopic Mass: 296.06194863
• SMILES: n1c(c(cn1c1ccccc1)/C=C/C(=O)O)c1sccc1
• Canonical SMILES: OC(=O)/C=C/c1cn(nc1c1cccs1)c1ccccc1
• InChI: InChI=1S/C16H12N2O2S/c19-15(20)9-8-12-11-18(13-5-2-1-3-6-13)17-16(12)14-7-4-10-21-14/h1-11H,(H,19,20)/b9-8+
• InChIKey: JYTTUZGNGPOHCQ-CMDGGOBGSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02633548
• PubChem SID: 164284740
• PubChem CID: 876549

CALCULATED PROPERTIES

• Acid pKa: 4.2667594
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7762113
• LogD (pH = 7.4): 1.045045
• Log P: 4.0321283
• Molar Refractivity: 83.0757 cm^3
• Polarizability: 32.895187 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 224 - 226°C
• Hydrophobicity(logP): 4.298

Product Information

• Purity: 95%