6-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2-(3,4-dichlorophenyl)-1-ethyl-4-oxopyridine-3-carboxylic acid

C19H13Cl3F3N3O3 — CID 168932855

IUPAC6-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2-(3,4-dichlorophenyl)-1-ethyl-4-oxopyridine-3-carboxylic acid
SMILESCCn1c(Cn2nc(C(F)(F)F)cc2Cl)cc(=O)c(C(=O)O)c1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H13Cl3F3N3O3/c1-2-27-10(8-28-15(22)7-14(26-28)19(23,24)25)6-13(29)16(18(30)31)17(27)9-3-4-11(20)12(21)5-9/h3-7H,2,8H2,1H3,(H,30,31)
InChIKeyYNGGPMZFXDUONI-UHFFFAOYSA-N
MW494.68 g/mol
LogP5.46
Rot. Bonds5

About 6-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2-(3,4-dichlorophenyl)-1-ethyl-4-oxopyridine-3-carboxylic acid

6-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2-(3,4-dichlorophenyl)-1-ethyl-4-oxopyridine-3-carboxylic acid (PubChem CID 168932855) has the molecular formula C19H13Cl3F3N3O3 and a molecular weight of 494.68 g/mol. Its IUPAC name is 6-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2-(3,4-dichlorophenyl)-1-ethyl-4-oxopyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2-(3,4-dichlorophenyl)-1-ethyl-4-oxopyridine-3-carboxylic acid
PubChem CID168932855
Molecular FormulaC19H13Cl3F3N3O3
Molecular Weight494.68 g/mol
Exact Mass493.00
IUPAC Name6-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2-(3,4-dichlorophenyl)-1-ethyl-4-oxopyridine-3-carboxylic acid
SMILESCCn1c(Cn2nc(C(F)(F)F)cc2Cl)cc(=O)c(C(=O)O)c1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H13Cl3F3N3O3/c1-2-27-10(8-28-15(22)7-14(26-28)19(23,24)25)6-13(29)16(18(30)31)17(27)9-3-4-11(20)12(21)5-9/h3-7H,2,8H2,1H3,(H,30,31)
InChIKeyYNGGPMZFXDUONI-UHFFFAOYSA-N
XLogP5.46
TPSA77.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.68
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3,4-dichlorophenyl)-6-[(3,5-dichloropyrazol-1-yl)methyl]-1-ethyl-4-oxopyridine-3-carboxylic acid
CID 168932750
2-(3,4-dichlorophenyl)-1-ethyl-4-oxo-6-[[4-(trifluoromethyl)triazol-2-yl]methyl]pyridine-3-carboxylic acid
CID 168932987
2-(3,4-dichlorophenyl)-1-ethyl-4-oxo-6-[[4-(trifluoromethyl)imidazol-1-yl]methyl]pyridine-3-carboxylic acid
CID 168932835
2-(3-chloro-4-methylsulfonylphenyl)-1-ethyl-4-oxo-6-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]pyridine-3-carboxylic acid
CID 168932797
2-(3,4-dichlorophenyl)-1-ethyl-6-[(5-methyl-3-oxo-1H-pyrazol-2-yl)methyl]-4-oxopyridine-3-carboxylic acid
CID 168932864
2-(3,4-dichlorophenyl)-1-ethyl-4-oxo-6-[[2-(trifluoromethyl)pyrimidin-4-yl]methyl]pyridine-3-carboxylic acid
CID 170604779
2-(3,4-dichlorophenyl)-1-ethyl-6-[(4-methylsulfonylphenyl)methyl]-4-oxopyridine-3-carboxylic acid
CID 170604703
2-(3,4-dichlorophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylic acid
CID 14075314
6-[(5-chloro-6-fluoro-2-pyridinyl)methyl]-2-(3,4-dichlorophenyl)-1-ethyl-4-oxopyridine-3-carboxylic acid
CID 170604828
2-(3,4-dichlorophenyl)-6-ethoxy-1-ethyl-4-oxopyridine-3-carboxylic acid
CID 170604862
2-(3,4-dichlorophenyl)-1-ethyl-6-[(6-methylpyridazin-3-yl)methyl]-4-oxopyridine-3-carboxylic acid
CID 170604688
6-[(6-chloro-3-pyridinyl)methyl]-2-(3,4-dichlorophenyl)-1-ethyl-4-oxopyridine-3-carboxylic acid
CID 170604819

Frequently Asked Questions

What is the IUPAC name of 6-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2-(3,4-dichlorophenyl)-1-ethyl-4-oxopyridine-3-carboxylic acid?
The IUPAC name of 6-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2-(3,4-dichlorophenyl)-1-ethyl-4-oxopyridine-3-carboxylic acid (CID 168932855) is 6-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2-(3,4-dichlorophenyl)-1-ethyl-4-oxopyridine-3-carboxylic acid.
What is the SMILES notation for 6-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2-(3,4-dichlorophenyl)-1-ethyl-4-oxopyridine-3-carboxylic acid?
The canonical SMILES for 6-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2-(3,4-dichlorophenyl)-1-ethyl-4-oxopyridine-3-carboxylic acid is CCn1c(Cn2nc(C(F)(F)F)cc2Cl)cc(=O)c(C(=O)O)c1-c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 6-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2-(3,4-dichlorophenyl)-1-ethyl-4-oxopyridine-3-carboxylic acid?
The InChIKey is YNGGPMZFXDUONI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13Cl3F3N3O3/c1-2-27-10(8-28-15(22)7-14(26-28)19(23,24)25)6-13(29)16(18(30)31)17(27)9-3-4-11(20)12(21)5-9/h3-7H,2,8H2,1H3,(H,30,31).
What are the key properties of 6-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2-(3,4-dichlorophenyl)-1-ethyl-4-oxopyridine-3-carboxylic acid?
6-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2-(3,4-dichlorophenyl)-1-ethyl-4-oxopyridine-3-carboxylic acid has a molecular weight of 494.68 g/mol, XLogP of 5.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2-(3,4-dichlorophenyl)-1-ethyl-4-oxopyridine-3-carboxylic acid is sourced from PubChem (CID 168932855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).