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

• ChemBase ID: 804123
• Molecular Formular: C7H6BrN3S
• Molecular Mass: 244.11164
• Monoisotopic Mass: 242.94658021
• SMILES: s1c(nc(c1)Br)n1nc(cc1)C
• Canonical SMILES: Cc1ccn(n1)c1scc(n1)Br
• InChI: InChI=1S/C7H6BrN3S/c1-5-2-3-11(10-5)7-9-6(8)4-12-7/h2-4H,1H3
• InChIKey: XQVXJZZJOUIYTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5075257
• LogD (pH = 7.4): 2.507749
• Log P: 2.507752
• Molar Refractivity: 52.1579 cm^3
• Polarizability: 19.330088 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%