1-(4-ethyl-1,3-thiazol-2-yl)-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 244776
• Molecular Formular: C9H9N3O2S
• Molecular Mass: 223.25166
• Monoisotopic Mass: 223.04154754
• SMILES: c1(n2ncc(c2)C(=O)O)nc(cs1)CC
• Canonical SMILES: CCc1csc(n1)n1ncc(c1)C(=O)O
• InChI: InChI=1S/C9H9N3O2S/c1-2-7-5-15-9(11-7)12-4-6(3-10-12)8(13)14/h3-5H,2H2,1H3,(H,13,14)
• InChIKey: HOKWDDKSUNRVSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-ethyl-1,3-thiazol-2-yl)-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 1-(4-ethyl-1,3-thiazol-2-yl)pyrazole-4-carboxylic acid
• Synonyms: 1-(4-ethyl-1,3-thiazol-2-yl)-1H-pyrazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD17260968
• PubChem SID: 164300686
• PubChem CID: 62961209

CALCULATED PROPERTIES

• Acid pKa: 3.416526
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.18700589
• LogD (pH = 7.4): -1.5089152
• Log P: 1.7463067
• Molar Refractivity: 55.576 cm^3
• Polarizability: 20.577837 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): 1.757

Product Information

• Purity: 95%