2,6-dichloro-N-[1-(4-iodophenyl)-3-(thiophen-2-yl)-1H-pyrazol-5-yl]pyridine-4-carboxamide

• ChemBase ID: 86388
• Molecular Formular: C19H11Cl2IN4OS
• Molecular Mass: 541.19231
• Monoisotopic Mass: 539.90753535
• SMILES: n1c(c2cccs2)cc(n1c1ccc(cc1)I)NC(=O)c1cc(nc(c1)Cl)Cl
• Canonical SMILES: Ic1ccc(cc1)n1nc(cc1NC(=O)c1cc(Cl)nc(c1)Cl)c1cccs1
• InChI: InChI=1S/C19H11Cl2IN4OS/c20-16-8-11(9-17(21)23-16)19(27)24-18-10-14(15-2-1-7-28-15)25-26(18)13-5-3-12(22)4-6-13/h1-10H,(H,24,27)
• InChIKey: GRCRBWXDVZXFNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dichloro-N-[1-(4-iodophenyl)-3-(thiophen-2-yl)-1H-pyrazol-5-yl]pyridine-4-carboxamide
• IUPAC Traditional name: 2,6-dichloro-N-[2-(4-iodophenyl)-5-(thiophen-2-yl)pyrazol-3-yl]pyridine-4-carboxamide
• Synonyms: 2,6-dichloro-N-[1-(4-iodophenyl)-3-(2-thienyl)-1H-pyrazol-5-yl]isonicotinamide

Database IDs

• MDL Number: MFCD02090335
• PubChem SID: 162073504
• PubChem CID: 2798691

CALCULATED PROPERTIES

• Acid pKa: 10.586753
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 6.4101696
• LogD (pH = 7.4): 6.409911
• Log P: 6.4101796
• Molar Refractivity: 123.7984 cm^3
• Polarizability: 47.71708 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false