2-bromo-4-[3-(pyridin-2-yl)-1H-pyrazol-4-yl]pyridine

• ChemBase ID: 798892
• Molecular Formular: C13H9BrN4
• Molecular Mass: 301.14136
• Monoisotopic Mass: 300.00105831
• SMILES: n1c(cc(cc1)c1c(n[nH]c1)c1ncccc1)Br
• Canonical SMILES: Brc1nccc(c1)c1c[nH]nc1c1ccccn1
• InChI: InChI=1S/C13H9BrN4/c14-12-7-9(4-6-16-12)10-8-17-18-13(10)11-3-1-2-5-15-11/h1-8H,(H,17,18)
• InChIKey: NLOUUZVEXCPGQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-4-[3-(pyridin-2-yl)-1H-pyrazol-4-yl]pyridine
• IUPAC Traditional name: 2-bromo-4-[3-(pyridin-2-yl)-1H-pyrazol-4-yl]pyridine
• Synonyms: 2-bromo-4-(3-pyridin-2-yl-1H-pyrazol-4-yl)-pyridine

Database IDs

• CAS Number: 446880-81-5

CALCULATED PROPERTIES

• Acid pKa: 14.390689
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8824809
• LogD (pH = 7.4): 2.8825107
• Log P: 2.882511
• Molar Refractivity: 73.425 cm^3
• Polarizability: 29.960592 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%