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

• ChemBase ID: 284277
• Molecular Formular: C6H4BrN3S
• Molecular Mass: 230.08506
• Monoisotopic Mass: 228.93093014
• SMILES: n1(c2nccs2)ncc(c1)Br
• Canonical SMILES: Brc1cnn(c1)c1nccs1
• InChI: InChI=1S/C6H4BrN3S/c7-5-3-9-10(4-5)6-8-1-2-11-6/h1-4H
• InChIKey: QNSYQSPKBSGFIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-bromo-1H-pyrazol-1-yl)-1,3-thiazole
• IUPAC Traditional name: 2-(4-bromopyrazol-1-yl)-1,3-thiazole
• Synonyms: 2-(4-bromo-1H-pyrazol-1-yl)-1,3-thiazole

Database IDs

• MDL Number: MFCD12780081
• PubChem SID: 180669808
• PubChem CID: 56828825

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1707575
• LogD (pH = 7.4): 2.1708584
• Log P: 2.1708598
• Molar Refractivity: 46.7242 cm^3
• Polarizability: 17.557196 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 78 - 80°C
• Hydrophobicity(logP): 1.797

Product Information

• Purity: 95%