1-[[4-chloro-1-hydroxy-3-[[2-methyl-4-(2-methylpyrazol-3-yl)quinolin-8-yl]oxymethyl]pyridin-1-ium-2-yl]methyl]-3-(trifluoromethyl)pyridin-2-one;ethane

C31H34ClF3N5O3+ — CID 145481019

About 1-[[4-chloro-1-hydroxy-3-[[2-methyl-4-(2-methylpyrazol-3-yl)quinolin-8-yl]oxymethyl]pyridin-1-ium-2-yl]methyl]-3-(trifluoromethyl)pyridin-2-one;ethane

1-[[4-chloro-1-hydroxy-3-[[2-methyl-4-(2-methylpyrazol-3-yl)quinolin-8-yl]oxymethyl]pyridin-1-ium-2-yl]methyl]-3-(trifluoromethyl)pyridin-2-one;ethane (PubChem CID 145481019) has the molecular formula C31H34ClF3N5O3+ and a molecular weight of 617.09 g/mol. Its IUPAC name is 1-[[4-chloro-1-hydroxy-3-[[2-methyl-4-(2-methylpyrazol-3-yl)quinolin-8-yl]oxymethyl]pyridin-1-ium-2-yl]methyl]-3-(trifluoromethyl)pyridin-2-one;ethane.

Molecular Properties

• Compound Name: 1-[[4-chloro-1-hydroxy-3-[[2-methyl-4-(2-methylpyrazol-3-yl)quinolin-8-yl]oxymethyl]pyridin-1-ium-2-yl]methyl]-3-(trifluoromethyl)pyridin-2-one;ethane
• PubChem CID: 145481019
• Molecular Formula: C31H34ClF3N5O3+
• Molecular Weight: 617.09 g/mol
• Exact Mass: 616.23
• IUPAC Name: 1-[[4-chloro-1-hydroxy-3-[[2-methyl-4-(2-methylpyrazol-3-yl)quinolin-8-yl]oxymethyl]pyridin-1-ium-2-yl]methyl]-3-(trifluoromethyl)pyridin-2-one;ethane
• SMILES: CC.CC.Cc1cc(-c2ccnn2C)c2cccc(OCc3c(Cl)cc[n+](O)c3Cn3cccc(C(F)(F)F)c3=O)c2n1
• InChI: InChI=1S/C27H22ClF3N5O3.2C2H6/c1-16-13-18(22-8-10-32-34(22)2)17-5-3-7-24(25(17)33-16)39-15-19-21(28)9-12-36(38)23(19)14-35-11-4-6-20(26(35)37)27(29,30)31;2*1-2/h3-13,38H,14-15H2,1-2H3;2*1-2H3/q+1
• InChIKey: ONKRWKJUNJKJLQ-UHFFFAOYSA-N
• XLogP: 6.98
• TPSA: 86.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.09
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[4-chloro-1-hydroxy-3-[[2-methyl-4-(2-methylpyrazol-3-yl)quinolin-8-yl]oxymethyl]pyridin-1-ium-2-yl]methyl]-3-(trifluoromethyl)pyridin-2-one;ethane?

The IUPAC name of 1-[[4-chloro-1-hydroxy-3-[[2-methyl-4-(2-methylpyrazol-3-yl)quinolin-8-yl]oxymethyl]pyridin-1-ium-2-yl]methyl]-3-(trifluoromethyl)pyridin-2-one;ethane (CID 145481019) is 1-[[4-chloro-1-hydroxy-3-[[2-methyl-4-(2-methylpyrazol-3-yl)quinolin-8-yl]oxymethyl]pyridin-1-ium-2-yl]methyl]-3-(trifluoromethyl)pyridin-2-one;ethane.

What is the SMILES notation for 1-[[4-chloro-1-hydroxy-3-[[2-methyl-4-(2-methylpyrazol-3-yl)quinolin-8-yl]oxymethyl]pyridin-1-ium-2-yl]methyl]-3-(trifluoromethyl)pyridin-2-one;ethane?

The canonical SMILES for 1-[[4-chloro-1-hydroxy-3-[[2-methyl-4-(2-methylpyrazol-3-yl)quinolin-8-yl]oxymethyl]pyridin-1-ium-2-yl]methyl]-3-(trifluoromethyl)pyridin-2-one;ethane is CC.CC.Cc1cc(-c2ccnn2C)c2cccc(OCc3c(Cl)cc[n+](O)c3Cn3cccc(C(F)(F)F)c3=O)c2n1.

What is the InChIKey of 1-[[4-chloro-1-hydroxy-3-[[2-methyl-4-(2-methylpyrazol-3-yl)quinolin-8-yl]oxymethyl]pyridin-1-ium-2-yl]methyl]-3-(trifluoromethyl)pyridin-2-one;ethane?

The InChIKey is ONKRWKJUNJKJLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClF3N5O3.2C2H6/c1-16-13-18(22-8-10-32-34(22)2)17-5-3-7-24(25(17)33-16)39-15-19-21(28)9-12-36(38)23(19)14-35-11-4-6-20(26(35)37)27(29,30)31;2*1-2/h3-13,38H,14-15H2,1-2H3;2*1-2H3/q+1;;.

What are the key properties of 1-[[4-chloro-1-hydroxy-3-[[2-methyl-4-(2-methylpyrazol-3-yl)quinolin-8-yl]oxymethyl]pyridin-1-ium-2-yl]methyl]-3-(trifluoromethyl)pyridin-2-one;ethane?

1-[[4-chloro-1-hydroxy-3-[[2-methyl-4-(2-methylpyrazol-3-yl)quinolin-8-yl]oxymethyl]pyridin-1-ium-2-yl]methyl]-3-(trifluoromethyl)pyridin-2-one;ethane has a molecular weight of 617.09 g/mol, XLogP of 6.98, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-chloro-1-hydroxy-3-[[2-methyl-4-(2-methylpyrazol-3-yl)quinolin-8-yl]oxymethyl]pyridin-1-ium-2-yl]methyl]-3-(trifluoromethyl)pyridin-2-one;ethane is sourced from PubChem (CID 145481019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).