5-amino-N-[2-[[ethyl-(2,4,6-trichlorobenzoyl)amino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide

C23H20Cl3F4N5O3 — CID 44570182

About 5-amino-N-[2-[[ethyl-(2,4,6-trichlorobenzoyl)amino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide

5-amino-N-[2-[[ethyl-(2,4,6-trichlorobenzoyl)amino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide (PubChem CID 44570182) has the molecular formula C23H20Cl3F4N5O3 and a molecular weight of 596.80 g/mol. Its IUPAC name is 5-amino-N-[2-[[ethyl-(2,4,6-trichlorobenzoyl)amino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 5-amino-N-[2-[[ethyl-(2,4,6-trichlorobenzoyl)amino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide
• PubChem CID: 44570182
• Molecular Formula: C23H20Cl3F4N5O3
• Molecular Weight: 596.80 g/mol
• Exact Mass: 595.06
• IUPAC Name: 5-amino-N-[2-[[ethyl-(2,4,6-trichlorobenzoyl)amino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide
• SMILES: CCN(CC(O)(CNC(=O)c1cnn(-c2ccc(F)cc2)c1N)C(F)(F)F)C(=O)c1c(Cl)cc(Cl)cc1Cl
• InChI: InChI=1S/C23H20Cl3F4N5O3/c1-2-34(21(37)18-16(25)7-12(24)8-17(18)26)11-22(38,23(28,29)30)10-32-20(36)15-9-33-35(19(15)31)14-5-3-13(27)4-6-14/h3-9,38H,2,10-11,31H2,1H3,(H,32,36)
• InChIKey: NVQOSFLULKHZHD-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 113.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.80
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-[2-[[ethyl-(2,4,6-trichlorobenzoyl)amino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide?

The IUPAC name of 5-amino-N-[2-[[ethyl-(2,4,6-trichlorobenzoyl)amino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide (CID 44570182) is 5-amino-N-[2-[[ethyl-(2,4,6-trichlorobenzoyl)amino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide.

What is the SMILES notation for 5-amino-N-[2-[[ethyl-(2,4,6-trichlorobenzoyl)amino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide?

The canonical SMILES for 5-amino-N-[2-[[ethyl-(2,4,6-trichlorobenzoyl)amino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide is CCN(CC(O)(CNC(=O)c1cnn(-c2ccc(F)cc2)c1N)C(F)(F)F)C(=O)c1c(Cl)cc(Cl)cc1Cl.

What is the InChIKey of 5-amino-N-[2-[[ethyl-(2,4,6-trichlorobenzoyl)amino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide?

The InChIKey is NVQOSFLULKHZHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Cl3F4N5O3/c1-2-34(21(37)18-16(25)7-12(24)8-17(18)26)11-22(38,23(28,29)30)10-32-20(36)15-9-33-35(19(15)31)14-5-3-13(27)4-6-14/h3-9,38H,2,10-11,31H2,1H3,(H,32,36).

What are the key properties of 5-amino-N-[2-[[ethyl-(2,4,6-trichlorobenzoyl)amino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide?

5-amino-N-[2-[[ethyl-(2,4,6-trichlorobenzoyl)amino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide has a molecular weight of 596.80 g/mol, XLogP of 4.74, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-N-[2-[[ethyl-(2,4,6-trichlorobenzoyl)amino]methyl]-3,3,3-trifluoro-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazole-4-carboxamide is sourced from PubChem (CID 44570182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).