2-(3-chloro-4-cyanophenyl)-6-[(3-chloropyrazol-1-yl)methyl]-1-ethyl-4-oxopyridine-3-carboxylic acid

C19H14Cl2N4O3 — CID 168932834

IUPAC2-(3-chloro-4-cyanophenyl)-6-[(3-chloropyrazol-1-yl)methyl]-1-ethyl-4-oxopyridine-3-carboxylic acid
SMILESCCn1c(Cn2ccc(Cl)n2)cc(=O)c(C(=O)O)c1-c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C19H14Cl2N4O3/c1-2-25-13(10-24-6-5-16(21)23-24)8-15(26)17(19(27)28)18(25)11-3-4-12(9-22)14(20)7-11/h3-8H,2,10H2,1H3,(H,27,28)
InChIKeyYWHYZVDZVHSPBJ-UHFFFAOYSA-N
MW417.25 g/mol
LogP3.66
Rot. Bonds5

About 2-(3-chloro-4-cyanophenyl)-6-[(3-chloropyrazol-1-yl)methyl]-1-ethyl-4-oxopyridine-3-carboxylic acid

2-(3-chloro-4-cyanophenyl)-6-[(3-chloropyrazol-1-yl)methyl]-1-ethyl-4-oxopyridine-3-carboxylic acid (PubChem CID 168932834) has the molecular formula C19H14Cl2N4O3 and a molecular weight of 417.25 g/mol. Its IUPAC name is 2-(3-chloro-4-cyanophenyl)-6-[(3-chloropyrazol-1-yl)methyl]-1-ethyl-4-oxopyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-(3-chloro-4-cyanophenyl)-6-[(3-chloropyrazol-1-yl)methyl]-1-ethyl-4-oxopyridine-3-carboxylic acid
PubChem CID168932834
Molecular FormulaC19H14Cl2N4O3
Molecular Weight417.25 g/mol
Exact Mass416.04
IUPAC Name2-(3-chloro-4-cyanophenyl)-6-[(3-chloropyrazol-1-yl)methyl]-1-ethyl-4-oxopyridine-3-carboxylic acid
SMILESCCn1c(Cn2ccc(Cl)n2)cc(=O)c(C(=O)O)c1-c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C19H14Cl2N4O3/c1-2-25-13(10-24-6-5-16(21)23-24)8-15(26)17(19(27)28)18(25)11-3-4-12(9-22)14(20)7-11/h3-8H,2,10H2,1H3,(H,27,28)
InChIKeyYWHYZVDZVHSPBJ-UHFFFAOYSA-N
XLogP3.66
TPSA100.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.25
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-[(3-chloropyrazol-1-yl)methyl]-2-(3,4-dichlorophenyl)-1-methyl-4-oxopyridine-3-carboxylic acid
CID 168932948
2-(3,4-dichlorophenyl)-6-[(3,5-dichloropyrazol-1-yl)methyl]-1-ethyl-4-oxopyridine-3-carboxylic acid
CID 168932750
2-(3-chloro-4-cyanophenyl)-6-[(5-chloropyrimidin-2-yl)methoxy]-1-ethyl-4-oxopyridine-3-carboxylic acid
CID 177035402
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-[[1-(2-methylpropyl)pyrazol-3-yl]methyl]-4-oxopyridine-3-carboxylic acid
CID 170604712
2-(3,4-difluorophenyl)-1-ethyl-6-[(3-methylpyrazol-1-yl)methyl]-4-oxopyridine-3-carboxylic acid
CID 177088639
6-[(4-cyano-2-pyridinyl)methyl]-2-(3,4-dichlorophenyl)-1-ethyl-4-oxopyridine-3-carboxylic acid
CID 170604769
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-[(5-methyl-3-oxo-1H-pyrazol-2-yl)methyl]-4-oxopyridine-3-carboxylic acid
CID 168932864
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-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

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-cyanophenyl)-6-[(3-chloropyrazol-1-yl)methyl]-1-ethyl-4-oxopyridine-3-carboxylic acid?
The IUPAC name of 2-(3-chloro-4-cyanophenyl)-6-[(3-chloropyrazol-1-yl)methyl]-1-ethyl-4-oxopyridine-3-carboxylic acid (CID 168932834) is 2-(3-chloro-4-cyanophenyl)-6-[(3-chloropyrazol-1-yl)methyl]-1-ethyl-4-oxopyridine-3-carboxylic acid.
What is the SMILES notation for 2-(3-chloro-4-cyanophenyl)-6-[(3-chloropyrazol-1-yl)methyl]-1-ethyl-4-oxopyridine-3-carboxylic acid?
The canonical SMILES for 2-(3-chloro-4-cyanophenyl)-6-[(3-chloropyrazol-1-yl)methyl]-1-ethyl-4-oxopyridine-3-carboxylic acid is CCn1c(Cn2ccc(Cl)n2)cc(=O)c(C(=O)O)c1-c1ccc(C#N)c(Cl)c1.
What is the InChIKey of 2-(3-chloro-4-cyanophenyl)-6-[(3-chloropyrazol-1-yl)methyl]-1-ethyl-4-oxopyridine-3-carboxylic acid?
The InChIKey is YWHYZVDZVHSPBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14Cl2N4O3/c1-2-25-13(10-24-6-5-16(21)23-24)8-15(26)17(19(27)28)18(25)11-3-4-12(9-22)14(20)7-11/h3-8H,2,10H2,1H3,(H,27,28).
What are the key properties of 2-(3-chloro-4-cyanophenyl)-6-[(3-chloropyrazol-1-yl)methyl]-1-ethyl-4-oxopyridine-3-carboxylic acid?
2-(3-chloro-4-cyanophenyl)-6-[(3-chloropyrazol-1-yl)methyl]-1-ethyl-4-oxopyridine-3-carboxylic acid has a molecular weight of 417.25 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-cyanophenyl)-6-[(3-chloropyrazol-1-yl)methyl]-1-ethyl-4-oxopyridine-3-carboxylic acid is sourced from PubChem (CID 168932834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).