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

• ChemBase ID: 82616
• Molecular Formular: C12H7Cl2N5O2
• Molecular Mass: 324.12228
• Monoisotopic Mass: 322.99767985
• SMILES: n1(c2ccc(cc2)c2n[nH]cc2[N+](=O)[O-])c(c(Cl)nc1)Cl
• Canonical SMILES: Clc1c(Cl)ncn1c1ccc(cc1)c1n[nH]cc1[N+](=O)[O-]
• InChI: InChI=1S/C12H7Cl2N5O2/c13-11-12(14)18(6-15-11)8-3-1-7(2-4-8)10-9(19(20)21)5-16-17-10/h1-6H,(H,16,17)
• InChIKey: LRXHXKYRABYJFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00107659
• PubChem SID: 162069735
• PubChem CID: 2778840

CALCULATED PROPERTIES

• Acid pKa: 9.623686
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6460562
• LogD (pH = 7.4): 2.6443224
• Log P: 2.6469
• Molar Refractivity: 90.4547 cm^3
• Polarizability: 30.97547 Å^3
• Polar Surface Area: 92.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true