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

• ChemBase ID: 804170
• Molecular Formular: C6H4BrN3S
• Molecular Mass: 230.08506
• Monoisotopic Mass: 228.93093014
• SMILES: s1c(ncc1Br)n1nccc1
• Canonical SMILES: Brc1cnc(s1)n1cccn1
• InChI: InChI=1S/C6H4BrN3S/c7-5-4-8-6(11-5)10-3-1-2-9-10/h1-4H
• InChIKey: LCDPHNRDQSNOFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-(1H-pyrazol-1-yl)-1,3-thiazole
• IUPAC Traditional name: 5-bromo-2-(pyrazol-1-yl)-1,3-thiazole
• Synonyms: 5-BROMO-2-(1H-PYRAZOL-1-YL)THIAZOLE

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3368177
• LogD (pH = 7.4): 2.3368552
• Log P: 2.3368556
• Molar Refractivity: 45.8841 cm^3
• Polarizability: 17.59095 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%