2-(1-phenyl-1H-pyrazol-4-yl)-1,3-thiazole-4-carboxylic acid

• ChemBase ID: 266955
• Molecular Formular: C13H9N3O2S
• Molecular Mass: 271.29446
• Monoisotopic Mass: 271.04154754
• SMILES: n1c(csc1c1cn(nc1)c1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)c1csc(n1)c1cnn(c1)c1ccccc1
• InChI: InChI=1S/C13H9N3O2S/c17-13(18)11-8-19-12(15-11)9-6-14-16(7-9)10-4-2-1-3-5-10/h1-8H,(H,17,18)
• InChIKey: QWWBUKNSUBHZJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-phenyl-1H-pyrazol-4-yl)-1,3-thiazole-4-carboxylic acid
• IUPAC Traditional name: 2-(1-phenylpyrazol-4-yl)-1,3-thiazole-4-carboxylic acid
• Synonyms: 2-(1-phenyl-1H-pyrazol-4-yl)-1,3-thiazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD12532453
• PubChem SID: 164322865
• PubChem CID: 15166196

CALCULATED PROPERTIES

• Acid pKa: 3.1756456
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.48288965
• LogD (pH = 7.4): -0.66410834
• Log P: 2.7860606
• Molar Refractivity: 81.6139 cm^3
• Polarizability: 27.822985 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 202 - 204°C
• Hydrophobicity(logP): 3.06

Product Information

• Purity: 95%