2-(1-methyl-1H-pyrazol-4-yl)-1,3-thiazole-5-carboxylic acid

• ChemBase ID: 273626
• Molecular Formular: C8H7N3O2S
• Molecular Mass: 209.22508
• Monoisotopic Mass: 209.02589748
• SMILES: c1(sc(c2cn(nc2)C)nc1)C(=O)O
• Canonical SMILES: Cn1ncc(c1)c1ncc(s1)C(=O)O
• InChI: InChI=1S/C8H7N3O2S/c1-11-4-5(2-10-11)7-9-3-6(14-7)8(12)13/h2-4H,1H3,(H,12,13)
• InChIKey: RPZCAXYQGBHIEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-methyl-1H-pyrazol-4-yl)-1,3-thiazole-5-carboxylic acid
• IUPAC Traditional name: 2-(1-methylpyrazol-4-yl)-1,3-thiazole-5-carboxylic acid
• Synonyms: 2-(1-methyl-1H-pyrazol-4-yl)-1,3-thiazole-5-carboxylic acid

Database IDs

• MDL Number: MFCD11208453
• PubChem SID: 164329536
• PubChem CID: 43156473

CALCULATED PROPERTIES

• Acid pKa: 3.2194874
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3910797
• LogD (pH = 7.4): -2.5685637
• Log P: 0.7687345
• Molar Refractivity: 72.3117 cm^3
• Polarizability: 19.411129 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.921

Product Information

• Purity: 95%