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

• ChemBase ID: 804182
• Molecular Formular: C7H6BrN3S
• Molecular Mass: 244.11164
• Monoisotopic Mass: 242.94658021
• SMILES: s1c(ncc1Br)n1ncc(c1)C
• Canonical SMILES: Brc1cnc(s1)n1ncc(c1)C
• InChI: InChI=1S/C7H6BrN3S/c1-5-2-10-11(4-5)7-9-3-6(8)12-7/h2-4H,1H3
• InChIKey: NECJSKANKUWMNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-(4-methyl-1H-pyrazol-1-yl)-1,3-thiazole
• IUPAC Traditional name: 5-bromo-2-(4-methylpyrazol-1-yl)-1,3-thiazole
• Synonyms: 2-(4-METHYL-1H-PYRAZOL-1-YL)-5-BROMOTHIAZOLE

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8502405
• LogD (pH = 7.4): 2.8502767
• Log P: 2.8502772
• Molar Refractivity: 50.9253 cm^3
• Polarizability: 19.316256 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%