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

• ChemBase ID: 275363
• Molecular Formular: C9H9N3O2S
• Molecular Mass: 223.25166
• Monoisotopic Mass: 223.04154754
• SMILES: c1(sc(nc1C)c1cn(nc1)C)C(=O)O
• Canonical SMILES: Cn1ncc(c1)c1nc(c(s1)C(=O)O)C
• InChI: InChI=1S/C9H9N3O2S/c1-5-7(9(13)14)15-8(11-5)6-3-10-12(2)4-6/h3-4H,1-2H3,(H,13,14)
• InChIKey: NSJBEOGHKCBXCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11207801
• PubChem SID: 164331273
• PubChem CID: 43155314

CALCULATED PROPERTIES

• Acid pKa: 3.069051
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4017572
• LogD (pH = 7.4): -2.460988
• Log P: 0.8910943
• Molar Refractivity: 76.9032 cm^3
• Polarizability: 21.15465 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 230 - 232°C
• Hydrophobicity(logP): 1.12

Product Information

• Purity: 95%