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

• ChemBase ID: 251148
• Molecular Formular: C17H14N2O2S
• Molecular Mass: 310.37026
• Monoisotopic Mass: 310.0775987
• SMILES: c1(c(cn(n1)Cc1ccccc1)/C=C/C(=O)O)c1sccc1
• Canonical SMILES: OC(=O)/C=C/c1cn(nc1c1cccs1)Cc1ccccc1
• InChI: InChI=1S/C17H14N2O2S/c20-16(21)9-8-14-12-19(11-13-5-2-1-3-6-13)18-17(14)15-7-4-10-22-15/h1-10,12H,11H2,(H,20,21)/b9-8+
• InChIKey: QPXDCSBPVLLSLU-CMDGGOBGSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06363476
• PubChem SID: 164307058
• PubChem CID: 2554530

CALCULATED PROPERTIES

• Acid pKa: 4.124911
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7081163
• LogD (pH = 7.4): 1.0151823
• Log P: 4.0986433
• Molar Refractivity: 98.23 cm^3
• Polarizability: 33.97319 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.127

Product Information

• Purity: 95%