1-[4-(4-bromo-1H-pyrazol-3-yl)phenyl]-4,5-dichloro-1H-imidazole

• ChemBase ID: 82615
• Molecular Formular: C12H7BrCl2N4
• Molecular Mass: 358.02078
• Monoisotopic Mass: 355.9231136
• SMILES: n1(c2ccc(cc2)c2n[nH]cc2Br)c(c(Cl)nc1)Cl
• Canonical SMILES: Brc1c[nH]nc1c1ccc(cc1)n1cnc(c1Cl)Cl
• InChI: InChI=1S/C12H7BrCl2N4/c13-9-5-17-18-10(9)7-1-3-8(4-2-7)19-6-16-11(14)12(19)15/h1-6H,(H,17,18)
• InChIKey: RULVEVQKNNOPKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(4-bromo-1H-pyrazol-3-yl)phenyl]-4,5-dichloro-1H-imidazole
• IUPAC Traditional name: 1-[4-(4-bromo-1H-pyrazol-3-yl)phenyl]-4,5-dichloroimidazole
• Synonyms: 1-[4-(4-bromo-1H-pyrazol-3-yl)phenyl]-4,5-dichloro-1H-imidazole

Database IDs

• MDL Number: MFCD00107658
• PubChem SID: 162069734
• PubChem CID: 2778838

CALCULATED PROPERTIES

• Acid pKa: 13.894871
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4842339
• LogD (pH = 7.4): 3.485089
• Log P: 3.4851
• Molar Refractivity: 90.7528 cm^3
• Polarizability: 31.84472 Å^3
• Polar Surface Area: 46.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true