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

C17H12Cl3N3O3 — CID 168932948

IUPAC6-[(3-chloropyrazol-1-yl)methyl]-2-(3,4-dichlorophenyl)-1-methyl-4-oxopyridine-3-carboxylic acid
SMILESCn1c(Cn2ccc(Cl)n2)cc(=O)c(C(=O)O)c1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H12Cl3N3O3/c1-22-10(8-23-5-4-14(20)21-23)7-13(24)15(17(25)26)16(22)9-2-3-11(18)12(19)6-9/h2-7H,8H2,1H3,(H,25,26)
InChIKeyYBXBLEHKFVZMDK-UHFFFAOYSA-N
MW412.66 g/mol
LogP3.96
Rot. Bonds4

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

6-[(3-chloropyrazol-1-yl)methyl]-2-(3,4-dichlorophenyl)-1-methyl-4-oxopyridine-3-carboxylic acid (PubChem CID 168932948) has the molecular formula C17H12Cl3N3O3 and a molecular weight of 412.66 g/mol. Its IUPAC name is 6-[(3-chloropyrazol-1-yl)methyl]-2-(3,4-dichlorophenyl)-1-methyl-4-oxopyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[(3-chloropyrazol-1-yl)methyl]-2-(3,4-dichlorophenyl)-1-methyl-4-oxopyridine-3-carboxylic acid
PubChem CID168932948
Molecular FormulaC17H12Cl3N3O3
Molecular Weight412.66 g/mol
Exact Mass410.99
IUPAC Name6-[(3-chloropyrazol-1-yl)methyl]-2-(3,4-dichlorophenyl)-1-methyl-4-oxopyridine-3-carboxylic acid
SMILESCn1c(Cn2ccc(Cl)n2)cc(=O)c(C(=O)O)c1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H12Cl3N3O3/c1-22-10(8-23-5-4-14(20)21-23)7-13(24)15(17(25)26)16(22)9-2-3-11(18)12(19)6-9/h2-7H,8H2,1H3,(H,25,26)
InChIKeyYBXBLEHKFVZMDK-UHFFFAOYSA-N
XLogP3.96
TPSA77.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.66
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[(3-chloropyrazol-1-yl)methyl]-2-(3,4-dichlorophenyl)-1-methyl-4-oxopyridine-3-carboxylic acid?
The IUPAC name of 6-[(3-chloropyrazol-1-yl)methyl]-2-(3,4-dichlorophenyl)-1-methyl-4-oxopyridine-3-carboxylic acid (CID 168932948) is 6-[(3-chloropyrazol-1-yl)methyl]-2-(3,4-dichlorophenyl)-1-methyl-4-oxopyridine-3-carboxylic acid.
What is the SMILES notation for 6-[(3-chloropyrazol-1-yl)methyl]-2-(3,4-dichlorophenyl)-1-methyl-4-oxopyridine-3-carboxylic acid?
The canonical SMILES for 6-[(3-chloropyrazol-1-yl)methyl]-2-(3,4-dichlorophenyl)-1-methyl-4-oxopyridine-3-carboxylic acid is Cn1c(Cn2ccc(Cl)n2)cc(=O)c(C(=O)O)c1-c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 6-[(3-chloropyrazol-1-yl)methyl]-2-(3,4-dichlorophenyl)-1-methyl-4-oxopyridine-3-carboxylic acid?
The InChIKey is YBXBLEHKFVZMDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl3N3O3/c1-22-10(8-23-5-4-14(20)21-23)7-13(24)15(17(25)26)16(22)9-2-3-11(18)12(19)6-9/h2-7H,8H2,1H3,(H,25,26).
What are the key properties of 6-[(3-chloropyrazol-1-yl)methyl]-2-(3,4-dichlorophenyl)-1-methyl-4-oxopyridine-3-carboxylic acid?
6-[(3-chloropyrazol-1-yl)methyl]-2-(3,4-dichlorophenyl)-1-methyl-4-oxopyridine-3-carboxylic acid has a molecular weight of 412.66 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-chloropyrazol-1-yl)methyl]-2-(3,4-dichlorophenyl)-1-methyl-4-oxopyridine-3-carboxylic acid is sourced from PubChem (CID 168932948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).