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

• ChemBase ID: 259955
• Molecular Formular: C8H7N3O2S
• Molecular Mass: 209.22508
• Monoisotopic Mass: 209.02589748
• SMILES: n1c(csc1c1cn(nc1)C)C(=O)O
• Canonical SMILES: Cn1ncc(c1)c1scc(n1)C(=O)O
• InChI: InChI=1S/C8H7N3O2S/c1-11-3-5(2-9-11)7-10-6(4-14-7)8(12)13/h2-4H,1H3,(H,12,13)
• InChIKey: WPRROOODTALIEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11179458
• PubChem SID: 164315865
• PubChem CID: 40149212

CALCULATED PROPERTIES

• Acid pKa: 3.1789935
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1750517
• LogD (pH = 7.4): -2.322061
• Log P: 1.0237652
• Molar Refractivity: 72.1556 cm^3
• Polarizability: 19.406088 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 262 - 264°C
• Hydrophobicity(logP): 1.439

Product Information

• Purity: 95%