2-bromo-N-[6-(1H-pyrazol-1-yl)pyridin-3-yl]acetamide hydrobromide

• ChemBase ID: 236237
• Molecular Formular: C10H10Br2N4O
• Molecular Mass: 362.0206
• Monoisotopic Mass: 359.92213496
• SMILES: n1(c2ncc(NC(=O)CBr)cc2)nccc1.Br
• Canonical SMILES: BrCC(=O)Nc1ccc(nc1)n1cccn1.Br
• InChI: InChI=1S/C10H9BrN4O.BrH/c11-6-10(16)14-8-2-3-9(12-7-8)15-5-1-4-13-15;/h1-5,7H,6H2,(H,14,16);1H
• InChIKey: LUZVIYYYBGXOCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-N-[6-(1H-pyrazol-1-yl)pyridin-3-yl]acetamide hydrobromide
• IUPAC Traditional name: 2-bromo-N-[6-(pyrazol-1-yl)pyridin-3-yl]acetamide hydrobromide
• Synonyms: 2-bromo-N-[6-(1H-pyrazol-1-yl)pyridin-3-yl]acetamide hydrobromide

Database IDs

• MDL Number: MFCD22196542
• PubChem SID: 164292147
• PubChem CID: 71755669

CALCULATED PROPERTIES

• Acid pKa: 13.031495
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3963486
• LogD (pH = 7.4): 1.3963972
• Log P: 1.3963989
• Molar Refractivity: 65.176 cm^3
• Polarizability: 23.543541 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.76

Product Information

• Purity: 95%