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

C20H17Cl2N3O3 — CID 170604688

IUPAC2-(3,4-dichlorophenyl)-1-ethyl-6-[(6-methylpyridazin-3-yl)methyl]-4-oxopyridine-3-carboxylic acid
SMILESCCn1c(Cc2ccc(C)nn2)cc(=O)c(C(=O)O)c1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H17Cl2N3O3/c1-3-25-14(9-13-6-4-11(2)23-24-13)10-17(26)18(20(27)28)19(25)12-5-7-15(21)16(22)8-12/h4-8,10H,3,9H2,1-2H3,(H,27,28)
InChIKeyYMPFHCVQWSMWIV-UHFFFAOYSA-N
MW418.28 g/mol
LogP4.23
Rot. Bonds5

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

2-(3,4-dichlorophenyl)-1-ethyl-6-[(6-methylpyridazin-3-yl)methyl]-4-oxopyridine-3-carboxylic acid (PubChem CID 170604688) has the molecular formula C20H17Cl2N3O3 and a molecular weight of 418.28 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-1-ethyl-6-[(6-methylpyridazin-3-yl)methyl]-4-oxopyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-1-ethyl-6-[(6-methylpyridazin-3-yl)methyl]-4-oxopyridine-3-carboxylic acid
PubChem CID170604688
Molecular FormulaC20H17Cl2N3O3
Molecular Weight418.28 g/mol
Exact Mass417.06
IUPAC Name2-(3,4-dichlorophenyl)-1-ethyl-6-[(6-methylpyridazin-3-yl)methyl]-4-oxopyridine-3-carboxylic acid
SMILESCCn1c(Cc2ccc(C)nn2)cc(=O)c(C(=O)O)c1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H17Cl2N3O3/c1-3-25-14(9-13-6-4-11(2)23-24-13)10-17(26)18(20(27)28)19(25)12-5-7-15(21)16(22)8-12/h4-8,10H,3,9H2,1-2H3,(H,27,28)
InChIKeyYMPFHCVQWSMWIV-UHFFFAOYSA-N
XLogP4.23
TPSA85.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.28
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenyl)-1-ethyl-6-[(6-methylpyridazin-3-yl)methyl]-4-oxopyridine-3-carboxylic acid?
The IUPAC name of 2-(3,4-dichlorophenyl)-1-ethyl-6-[(6-methylpyridazin-3-yl)methyl]-4-oxopyridine-3-carboxylic acid (CID 170604688) is 2-(3,4-dichlorophenyl)-1-ethyl-6-[(6-methylpyridazin-3-yl)methyl]-4-oxopyridine-3-carboxylic acid.
What is the SMILES notation for 2-(3,4-dichlorophenyl)-1-ethyl-6-[(6-methylpyridazin-3-yl)methyl]-4-oxopyridine-3-carboxylic acid?
The canonical SMILES for 2-(3,4-dichlorophenyl)-1-ethyl-6-[(6-methylpyridazin-3-yl)methyl]-4-oxopyridine-3-carboxylic acid is CCn1c(Cc2ccc(C)nn2)cc(=O)c(C(=O)O)c1-c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-(3,4-dichlorophenyl)-1-ethyl-6-[(6-methylpyridazin-3-yl)methyl]-4-oxopyridine-3-carboxylic acid?
The InChIKey is YMPFHCVQWSMWIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl2N3O3/c1-3-25-14(9-13-6-4-11(2)23-24-13)10-17(26)18(20(27)28)19(25)12-5-7-15(21)16(22)8-12/h4-8,10H,3,9H2,1-2H3,(H,27,28).
What are the key properties of 2-(3,4-dichlorophenyl)-1-ethyl-6-[(6-methylpyridazin-3-yl)methyl]-4-oxopyridine-3-carboxylic acid?
2-(3,4-dichlorophenyl)-1-ethyl-6-[(6-methylpyridazin-3-yl)methyl]-4-oxopyridine-3-carboxylic acid has a molecular weight of 418.28 g/mol, XLogP of 4.23, 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)-1-ethyl-6-[(6-methylpyridazin-3-yl)methyl]-4-oxopyridine-3-carboxylic acid is sourced from PubChem (CID 170604688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).