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

• ChemBase ID: 18006
• Molecular Formular: C9H9N3O2S
• Molecular Mass: 223.25166
• Monoisotopic Mass: 223.04154754
• SMILES: c1(n2nc(cc2C)C)nc(cs1)C(=O)O
• Canonical SMILES: Cc1nn(c(c1)C)c1scc(n1)C(=O)O
• InChI: InChI=1S/C9H9N3O2S/c1-5-3-6(2)12(11-5)9-10-7(4-15-9)8(13)14/h3-4H,1-2H3,(H,13,14)
• InChIKey: LGYCXBIJEFYBLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06241891
• PubChem SID: 160981313
• PubChem CID: 1498250

CALCULATED PROPERTIES

• Acid pKa: 3.2937002
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5344165
• LogD (pH = 7.4): -1.6749521
• Log P: 1.3730723
• Molar Refractivity: 55.7268 cm^3
• Polarizability: 20.52234 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false