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

• ChemBase ID: 247584
• Molecular Formular: C7H5N3O2S
• Molecular Mass: 195.1985
• Monoisotopic Mass: 195.01024742
• SMILES: n1(c2nccs2)ncc(c1)C(=O)O
• Canonical SMILES: OC(=O)c1cnn(c1)c1nccs1
• InChI: InChI=1S/C7H5N3O2S/c11-6(12)5-3-9-10(4-5)7-8-1-2-13-7/h1-4H,(H,11,12)
• InChIKey: PAGGVGIISKTUBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16065431
• PubChem SID: 164303494
• PubChem CID: 61632438

CALCULATED PROPERTIES

• Acid pKa: 3.4200263
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0185797
• LogD (pH = 7.4): -2.3407266
• Log P: 0.89462125
• Molar Refractivity: 46.3576 cm^3
• Polarizability: 17.025835 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 181 - 183°C
• Hydrophobicity(logP): 0.729

Product Information

• Purity: 95%