2-(3-chloro-4-methylsulfonylphenyl)-1-ethyl-4-oxo-6-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]pyridine-3-carboxylic acid

C20H17ClF3N3O5S — CID 168932797

About 2-(3-chloro-4-methylsulfonylphenyl)-1-ethyl-4-oxo-6-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]pyridine-3-carboxylic acid

2-(3-chloro-4-methylsulfonylphenyl)-1-ethyl-4-oxo-6-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]pyridine-3-carboxylic acid (PubChem CID 168932797) has the molecular formula C20H17ClF3N3O5S and a molecular weight of 503.89 g/mol. Its IUPAC name is 2-(3-chloro-4-methylsulfonylphenyl)-1-ethyl-4-oxo-6-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 2-(3-chloro-4-methylsulfonylphenyl)-1-ethyl-4-oxo-6-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]pyridine-3-carboxylic acid
• PubChem CID: 168932797
• Molecular Formula: C20H17ClF3N3O5S
• Molecular Weight: 503.89 g/mol
• Exact Mass: 503.05
• IUPAC Name: 2-(3-chloro-4-methylsulfonylphenyl)-1-ethyl-4-oxo-6-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]pyridine-3-carboxylic acid
• SMILES: CCn1c(Cn2ccc(C(F)(F)F)n2)cc(=O)c(C(=O)O)c1-c1ccc(S(C)(=O)=O)c(Cl)c1
• InChI: InChI=1S/C20H17ClF3N3O5S/c1-3-27-12(10-26-7-6-16(25-26)20(22,23)24)9-14(28)17(19(29)30)18(27)11-4-5-15(13(21)8-11)33(2,31)32/h4-9H,3,10H2,1-2H3,(H,29,30)
• InChIKey: UIHXBTDBRKGHQN-UHFFFAOYSA-N
• XLogP: 3.55
• TPSA: 111.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.89
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-methylsulfonylphenyl)-1-ethyl-4-oxo-6-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]pyridine-3-carboxylic acid?

The IUPAC name of 2-(3-chloro-4-methylsulfonylphenyl)-1-ethyl-4-oxo-6-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]pyridine-3-carboxylic acid (CID 168932797) is 2-(3-chloro-4-methylsulfonylphenyl)-1-ethyl-4-oxo-6-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]pyridine-3-carboxylic acid.

What is the SMILES notation for 2-(3-chloro-4-methylsulfonylphenyl)-1-ethyl-4-oxo-6-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]pyridine-3-carboxylic acid?

The canonical SMILES for 2-(3-chloro-4-methylsulfonylphenyl)-1-ethyl-4-oxo-6-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]pyridine-3-carboxylic acid is CCn1c(Cn2ccc(C(F)(F)F)n2)cc(=O)c(C(=O)O)c1-c1ccc(S(C)(=O)=O)c(Cl)c1.

What is the InChIKey of 2-(3-chloro-4-methylsulfonylphenyl)-1-ethyl-4-oxo-6-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]pyridine-3-carboxylic acid?

The InChIKey is UIHXBTDBRKGHQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF3N3O5S/c1-3-27-12(10-26-7-6-16(25-26)20(22,23)24)9-14(28)17(19(29)30)18(27)11-4-5-15(13(21)8-11)33(2,31)32/h4-9H,3,10H2,1-2H3,(H,29,30).

What are the key properties of 2-(3-chloro-4-methylsulfonylphenyl)-1-ethyl-4-oxo-6-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]pyridine-3-carboxylic acid?

2-(3-chloro-4-methylsulfonylphenyl)-1-ethyl-4-oxo-6-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]pyridine-3-carboxylic acid has a molecular weight of 503.89 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-chloro-4-methylsulfonylphenyl)-1-ethyl-4-oxo-6-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 168932797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).