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

• ChemBase ID: 96636
• Molecular Formular: C19H11Cl2FN4OS
• Molecular Mass: 433.2862432
• Monoisotopic Mass: 432.00146557
• SMILES: n1c(c2cccs2)cc(n1c1ccc(cc1)F)NC(=O)c1cc(nc(c1)Cl)Cl
• Canonical SMILES: Fc1ccc(cc1)n1nc(cc1NC(=O)c1cc(Cl)nc(c1)Cl)c1cccs1
• InChI: InChI=1S/C19H11Cl2FN4OS/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: SIISXQQPDCMHMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02090319
• PubChem SID: 162083285
• PubChem CID: 2781840

CALCULATED PROPERTIES

• Acid pKa: 10.586744
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.6239266
• LogD (pH = 7.4): 5.6236687
• Log P: 5.623937
• Molar Refractivity: 110.6523 cm^3
• Polarizability: 42.302704 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false