3-(4-bromo-1H-pyrazol-1-yl)-6-chloropyridazine

• ChemBase ID: 75503
• Molecular Formular: C7H4BrClN4
• Molecular Mass: 259.49046
• Monoisotopic Mass: 257.93078583
• SMILES: n1cc(cn1c1ccc(nn1)Cl)Br
• Canonical SMILES: Brc1cnn(c1)c1ccc(nn1)Cl
• InChI: InChI=1S/C7H4BrClN4/c8-5-3-10-13(4-5)7-2-1-6(9)11-12-7/h1-4H
• InChIKey: KPQXONXRLAIKLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-bromo-1H-pyrazol-1-yl)-6-chloropyridazine
• IUPAC Traditional name: 3-(4-bromopyrazol-1-yl)-6-chloropyridazine
• Synonyms: 3-(4-Bromo-1H-pyrazol-1-yl)-6-chloropyridazine 98%

Database IDs

• MDL Number: MFCD09475884
• PubChem SID: 162040421
• PubChem CID: 26369847

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0490477
• LogD (pH = 7.4): 2.049054
• Log P: 2.049054
• Molar Refractivity: 55.9285 cm^3
• Polarizability: 19.951868 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant