1-(4-chlorophenyl)-5-methoxycarbonyl-6-methyl-4-oxopyridazine-3-carboxylic acid

C14H11ClN2O5 — CID 14031202

IUPAC1-(4-chlorophenyl)-5-methoxycarbonyl-6-methyl-4-oxopyridazine-3-carboxylic acid
SMILESCOC(=O)c1c(C)n(-c2ccc(Cl)cc2)nc(C(=O)O)c1=O
InChIInChI=1S/C14H11ClN2O5/c1-7-10(14(21)22-2)12(18)11(13(19)20)16-17(7)9-5-3-8(15)4-6-9/h3-6H,1-2H3,(H,19,20)
InChIKeyQJVLBDXSSXUYPP-UHFFFAOYSA-N
MW322.70 g/mol
LogP1.68
Rot. Bonds3

About 1-(4-chlorophenyl)-5-methoxycarbonyl-6-methyl-4-oxopyridazine-3-carboxylic acid

1-(4-chlorophenyl)-5-methoxycarbonyl-6-methyl-4-oxopyridazine-3-carboxylic acid (PubChem CID 14031202) has the molecular formula C14H11ClN2O5 and a molecular weight of 322.70 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-5-methoxycarbonyl-6-methyl-4-oxopyridazine-3-carboxylic acid.

Molecular Properties

Compound Name1-(4-chlorophenyl)-5-methoxycarbonyl-6-methyl-4-oxopyridazine-3-carboxylic acid
PubChem CID14031202
Molecular FormulaC14H11ClN2O5
Molecular Weight322.70 g/mol
Exact Mass322.04
IUPAC Name1-(4-chlorophenyl)-5-methoxycarbonyl-6-methyl-4-oxopyridazine-3-carboxylic acid
SMILESCOC(=O)c1c(C)n(-c2ccc(Cl)cc2)nc(C(=O)O)c1=O
InChIInChI=1S/C14H11ClN2O5/c1-7-10(14(21)22-2)12(18)11(13(19)20)16-17(7)9-5-3-8(15)4-6-9/h3-6H,1-2H3,(H,19,20)
InChIKeyQJVLBDXSSXUYPP-UHFFFAOYSA-N
XLogP1.68
TPSA98.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.70
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-5-methoxycarbonyl-6-methyl-4-oxopyridazine-3-carboxylic acid?
The IUPAC name of 1-(4-chlorophenyl)-5-methoxycarbonyl-6-methyl-4-oxopyridazine-3-carboxylic acid (CID 14031202) is 1-(4-chlorophenyl)-5-methoxycarbonyl-6-methyl-4-oxopyridazine-3-carboxylic acid.
What is the SMILES notation for 1-(4-chlorophenyl)-5-methoxycarbonyl-6-methyl-4-oxopyridazine-3-carboxylic acid?
The canonical SMILES for 1-(4-chlorophenyl)-5-methoxycarbonyl-6-methyl-4-oxopyridazine-3-carboxylic acid is COC(=O)c1c(C)n(-c2ccc(Cl)cc2)nc(C(=O)O)c1=O.
What is the InChIKey of 1-(4-chlorophenyl)-5-methoxycarbonyl-6-methyl-4-oxopyridazine-3-carboxylic acid?
The InChIKey is QJVLBDXSSXUYPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN2O5/c1-7-10(14(21)22-2)12(18)11(13(19)20)16-17(7)9-5-3-8(15)4-6-9/h3-6H,1-2H3,(H,19,20).
What are the key properties of 1-(4-chlorophenyl)-5-methoxycarbonyl-6-methyl-4-oxopyridazine-3-carboxylic acid?
1-(4-chlorophenyl)-5-methoxycarbonyl-6-methyl-4-oxopyridazine-3-carboxylic acid has a molecular weight of 322.70 g/mol, XLogP of 1.68, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-5-methoxycarbonyl-6-methyl-4-oxopyridazine-3-carboxylic acid is sourced from PubChem (CID 14031202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).