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

• ChemBase ID: 804122
• Molecular Formular: C7H6BrN3S
• Molecular Mass: 244.11164
• Monoisotopic Mass: 242.94658021
• SMILES: s1c(nc(c1)Br)n1ncc(c1)C
• Canonical SMILES: Cc1cnn(c1)c1scc(n1)Br
• InChI: InChI=1S/C7H6BrN3S/c1-5-2-9-11(3-5)7-10-6(8)4-12-7/h2-4H,1H3
• InChIKey: XGDANQFRDMDLJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.889774
• LogD (pH = 7.4): 2.8898027
• Log P: 2.8898032
• Molar Refractivity: 52.6076 cm^3
• Polarizability: 19.332361 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%