4-(4-bromo-3,5-dimethyl-1H-pyrazole-1-carbonyl)-2,6-dichloropyridine

• ChemBase ID: 81091
• Molecular Formular: C11H8BrCl2N3O
• Molecular Mass: 349.01072
• Monoisotopic Mass: 346.92277925
• SMILES: n1(nc(C)c(c1C)Br)C(=O)c1cc(nc(c1)Cl)Cl
• Canonical SMILES: Clc1nc(Cl)cc(c1)C(=O)n1nc(c(c1C)Br)C
• InChI: InChI=1S/C11H8BrCl2N3O/c1-5-10(12)6(2)17(16-5)11(18)7-3-8(13)15-9(14)4-7/h3-4H,1-2H3
• InChIKey: LOCXNUJBNQABBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-bromo-3,5-dimethyl-1H-pyrazole-1-carbonyl)-2,6-dichloropyridine
• IUPAC Traditional name: 4-(4-bromo-3,5-dimethylpyrazole-1-carbonyl)-2,6-dichloropyridine
• Synonyms: (4-bromo-3,5-dimethyl-1H-pyrazol-1-yl)(2,6-dichloro-4-pyridyl)methanone

Database IDs

• MDL Number: MFCD00206230
• PubChem SID: 162068210
• PubChem CID: 2776923

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.981868
• LogD (pH = 7.4): 2.9818687
• Log P: 2.9818687
• Molar Refractivity: 76.6255 cm^3
• Polarizability: 28.177938 Å^3
• Polar Surface Area: 47.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true