2-bromo-5-(1H-pyrazol-1-yl)pyrazine

• ChemBase ID: 804090
• Molecular Formular: C7H5BrN4
• Molecular Mass: 225.0454
• Monoisotopic Mass: 223.96975818
• SMILES: c1c(ncc(n1)n1nccc1)Br
• Canonical SMILES: Brc1cnc(cn1)n1cccn1
• InChI: InChI=1S/C7H5BrN4/c8-6-4-10-7(5-9-6)12-3-1-2-11-12/h1-5H
• InChIKey: LPBOMEVIVDARLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-5-(1H-pyrazol-1-yl)pyrazine
• IUPAC Traditional name: 2-bromo-5-(pyrazol-1-yl)pyrazine
• Synonyms: 2-BROMO-5-(1H-PYRAZOL-1-YL)PYRAZINE

Database IDs

• CAS Number: 1159816-09-7

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1924157
• LogD (pH = 7.4): 1.1924512
• Log P: 1.1924516
• Molar Refractivity: 48.8844 cm^3
• Polarizability: 17.940264 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%