4-(4-bromo-1H-pyrazol-3-yl)pyridine

• ChemBase ID: 59234
• Molecular Formular: C8H6BrN3
• Molecular Mass: 224.05734
• Monoisotopic Mass: 222.97450921
• SMILES: [nH]1cc(c(n1)c1ccncc1)Br
• Canonical SMILES: Brc1c[nH]nc1c1ccncc1
• InChI: InChI=1S/C8H6BrN3/c9-7-5-11-12-8(7)6-1-3-10-4-2-6/h1-5H,(H,11,12)
• InChIKey: LKKNQJJSEMQTHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-bromo-1H-pyrazol-3-yl)pyridine; 4-(4-bromo-1H-pyrazol-5-yl)pyridine
• IUPAC Traditional name: 4-(4-bromo-1H-pyrazol-3-yl)pyridine; 4-(4-bromo-2H-pyrazol-3-yl)pyridine
• Synonyms: 4-(4-Bromo-1H-pyrazol-3-yl)pyridine; 4-(4-bromo-1H-pyrazol-5-yl)pyridine

Database IDs

• CAS Number: 166196-54-9
• MDL Number: MFCD14657915
• PubChem SID: 162063997
• PubChem CID: 45926067

CALCULATED PROPERTIES

• Acid pKa: 13.728952
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3527132
• LogD (pH = 7.4): 1.3943292
• Log P: 1.3957365
• Molar Refractivity: 50.225 cm^3
• Polarizability: 19.927523 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false