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

C18H13Cl4N3O3 — CID 168932750

IUPAC2-(3,4-dichlorophenyl)-6-[(3,5-dichloropyrazol-1-yl)methyl]-1-ethyl-4-oxopyridine-3-carboxylic acid
SMILESCCn1c(Cn2nc(Cl)cc2Cl)cc(=O)c(C(=O)O)c1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H13Cl4N3O3/c1-2-24-10(8-25-15(22)7-14(21)23-25)6-13(26)16(18(27)28)17(24)9-3-4-11(19)12(20)5-9/h3-7H,2,8H2,1H3,(H,27,28)
InChIKeyYHDVSZIXGILPHX-UHFFFAOYSA-N
MW461.13 g/mol
LogP5.09
Rot. Bonds5

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

2-(3,4-dichlorophenyl)-6-[(3,5-dichloropyrazol-1-yl)methyl]-1-ethyl-4-oxopyridine-3-carboxylic acid (PubChem CID 168932750) has the molecular formula C18H13Cl4N3O3 and a molecular weight of 461.13 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-6-[(3,5-dichloropyrazol-1-yl)methyl]-1-ethyl-4-oxopyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-6-[(3,5-dichloropyrazol-1-yl)methyl]-1-ethyl-4-oxopyridine-3-carboxylic acid
PubChem CID168932750
Molecular FormulaC18H13Cl4N3O3
Molecular Weight461.13 g/mol
Exact Mass458.97
IUPAC Name2-(3,4-dichlorophenyl)-6-[(3,5-dichloropyrazol-1-yl)methyl]-1-ethyl-4-oxopyridine-3-carboxylic acid
SMILESCCn1c(Cn2nc(Cl)cc2Cl)cc(=O)c(C(=O)O)c1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H13Cl4N3O3/c1-2-24-10(8-25-15(22)7-14(21)23-25)6-13(26)16(18(27)28)17(24)9-3-4-11(19)12(20)5-9/h3-7H,2,8H2,1H3,(H,27,28)
InChIKeyYHDVSZIXGILPHX-UHFFFAOYSA-N
XLogP5.09
TPSA77.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.13
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(3,4-dichlorophenyl)-6-[(3,5-dichloropyrazol-1-yl)methyl]-1-ethyl-4-oxopyridine-3-carboxylic acid with MolForge

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Related Compounds

6-[[5-chloro-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2-(3,4-dichlorophenyl)-1-ethyl-4-oxopyridine-3-carboxylic acid
CID 168932855
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-[[4-(trifluoromethyl)imidazol-1-yl]methyl]pyridine-3-carboxylic acid
CID 168932835
2-(3,4-dichlorophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylic acid
CID 14075314
2-(3,4-dichlorophenyl)-1-ethyl-4-oxo-6-[[4-(trifluoromethyl)triazol-2-yl]methyl]pyridine-3-carboxylic acid
CID 168932987
6-[(6-chloro-3-pyridinyl)methyl]-2-(3,4-dichlorophenyl)-1-ethyl-4-oxopyridine-3-carboxylic acid
CID 170604819
2-(3,4-dichlorophenyl)-6-ethoxy-1-ethyl-4-oxopyridine-3-carboxylic acid
CID 170604862
2-(3,4-dichlorophenyl)-1-ethyl-6-[(4-methylsulfonylphenyl)methyl]-4-oxopyridine-3-carboxylic acid
CID 170604703
2-(3-chloro-4-cyanophenyl)-6-[(3-chloropyrazol-1-yl)methyl]-1-ethyl-4-oxopyridine-3-carboxylic acid
CID 168932834
2-(3,4-dichlorophenyl)-1-ethyl-6-[(6-methylpyridazin-3-yl)methyl]-4-oxopyridine-3-carboxylic acid
CID 170604688
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)-1-ethyl-6-[(2-fluoro-4-methylphenyl)methyl]-4-oxopyridine-3-carboxylic acid
CID 170604790

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenyl)-6-[(3,5-dichloropyrazol-1-yl)methyl]-1-ethyl-4-oxopyridine-3-carboxylic acid?
The IUPAC name of 2-(3,4-dichlorophenyl)-6-[(3,5-dichloropyrazol-1-yl)methyl]-1-ethyl-4-oxopyridine-3-carboxylic acid (CID 168932750) is 2-(3,4-dichlorophenyl)-6-[(3,5-dichloropyrazol-1-yl)methyl]-1-ethyl-4-oxopyridine-3-carboxylic acid.
What is the SMILES notation for 2-(3,4-dichlorophenyl)-6-[(3,5-dichloropyrazol-1-yl)methyl]-1-ethyl-4-oxopyridine-3-carboxylic acid?
The canonical SMILES for 2-(3,4-dichlorophenyl)-6-[(3,5-dichloropyrazol-1-yl)methyl]-1-ethyl-4-oxopyridine-3-carboxylic acid is CCn1c(Cn2nc(Cl)cc2Cl)cc(=O)c(C(=O)O)c1-c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-(3,4-dichlorophenyl)-6-[(3,5-dichloropyrazol-1-yl)methyl]-1-ethyl-4-oxopyridine-3-carboxylic acid?
The InChIKey is YHDVSZIXGILPHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Cl4N3O3/c1-2-24-10(8-25-15(22)7-14(21)23-25)6-13(26)16(18(27)28)17(24)9-3-4-11(19)12(20)5-9/h3-7H,2,8H2,1H3,(H,27,28).
What are the key properties of 2-(3,4-dichlorophenyl)-6-[(3,5-dichloropyrazol-1-yl)methyl]-1-ethyl-4-oxopyridine-3-carboxylic acid?
2-(3,4-dichlorophenyl)-6-[(3,5-dichloropyrazol-1-yl)methyl]-1-ethyl-4-oxopyridine-3-carboxylic acid has a molecular weight of 461.13 g/mol, XLogP of 5.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenyl)-6-[(3,5-dichloropyrazol-1-yl)methyl]-1-ethyl-4-oxopyridine-3-carboxylic acid is sourced from PubChem (CID 168932750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).