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

• ChemBase ID: 82606
• Molecular Formular: C12H8Cl2N4
• Molecular Mass: 279.12472
• Monoisotopic Mass: 278.01260164
• SMILES: n1(c2ccc(cc2)c2n[nH]cc2)c(c(Cl)nc1)Cl
• Canonical SMILES: Clc1ncn(c1Cl)c1ccc(cc1)c1n[nH]cc1
• InChI: InChI=1S/C12H8Cl2N4/c13-11-12(14)18(7-15-11)9-3-1-8(2-4-9)10-5-6-16-17-10/h1-7H,(H,16,17)
• InChIKey: AGVRNZYAHGWEBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00178221
• PubChem SID: 162069725
• PubChem CID: 2778822

CALCULATED PROPERTIES

• Acid pKa: 14.92634
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6922657
• LogD (pH = 7.4): 2.693287
• Log P: 2.6933
• Molar Refractivity: 83.13 cm^3
• Polarizability: 29.035503 Å^3
• Polar Surface Area: 46.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true