1-(5-chloro-2-methylphenyl)-5-ethyl-4-oxopyridazine-3-carboxylic acid

C14H13ClN2O3 — CID 63952441

IUPAC1-(5-chloro-2-methylphenyl)-5-ethyl-4-oxopyridazine-3-carboxylic acid
SMILESCCc1cn(-c2cc(Cl)ccc2C)nc(C(=O)O)c1=O
InChIInChI=1S/C14H13ClN2O3/c1-3-9-7-17(16-12(13(9)18)14(19)20)11-6-10(15)5-4-8(11)2/h4-7H,3H2,1-2H3,(H,19,20)
InChIKeyAHWCEWXOPWATON-UHFFFAOYSA-N
MW292.72 g/mol
LogP2.45
Rot. Bonds3

About 1-(5-chloro-2-methylphenyl)-5-ethyl-4-oxopyridazine-3-carboxylic acid

1-(5-chloro-2-methylphenyl)-5-ethyl-4-oxopyridazine-3-carboxylic acid (PubChem CID 63952441) has the molecular formula C14H13ClN2O3 and a molecular weight of 292.72 g/mol. Its IUPAC name is 1-(5-chloro-2-methylphenyl)-5-ethyl-4-oxopyridazine-3-carboxylic acid.

Molecular Properties

Compound Name1-(5-chloro-2-methylphenyl)-5-ethyl-4-oxopyridazine-3-carboxylic acid
PubChem CID63952441
Molecular FormulaC14H13ClN2O3
Molecular Weight292.72 g/mol
Exact Mass292.06
IUPAC Name1-(5-chloro-2-methylphenyl)-5-ethyl-4-oxopyridazine-3-carboxylic acid
SMILESCCc1cn(-c2cc(Cl)ccc2C)nc(C(=O)O)c1=O
InChIInChI=1S/C14H13ClN2O3/c1-3-9-7-17(16-12(13(9)18)14(19)20)11-6-10(15)5-4-8(11)2/h4-7H,3H2,1-2H3,(H,19,20)
InChIKeyAHWCEWXOPWATON-UHFFFAOYSA-N
XLogP2.45
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.72
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methylphenyl)-5-ethyl-4-oxopyridazine-3-carboxylic acid?
The IUPAC name of 1-(5-chloro-2-methylphenyl)-5-ethyl-4-oxopyridazine-3-carboxylic acid (CID 63952441) is 1-(5-chloro-2-methylphenyl)-5-ethyl-4-oxopyridazine-3-carboxylic acid.
What is the SMILES notation for 1-(5-chloro-2-methylphenyl)-5-ethyl-4-oxopyridazine-3-carboxylic acid?
The canonical SMILES for 1-(5-chloro-2-methylphenyl)-5-ethyl-4-oxopyridazine-3-carboxylic acid is CCc1cn(-c2cc(Cl)ccc2C)nc(C(=O)O)c1=O.
What is the InChIKey of 1-(5-chloro-2-methylphenyl)-5-ethyl-4-oxopyridazine-3-carboxylic acid?
The InChIKey is AHWCEWXOPWATON-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O3/c1-3-9-7-17(16-12(13(9)18)14(19)20)11-6-10(15)5-4-8(11)2/h4-7H,3H2,1-2H3,(H,19,20).
What are the key properties of 1-(5-chloro-2-methylphenyl)-5-ethyl-4-oxopyridazine-3-carboxylic acid?
1-(5-chloro-2-methylphenyl)-5-ethyl-4-oxopyridazine-3-carboxylic acid has a molecular weight of 292.72 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methylphenyl)-5-ethyl-4-oxopyridazine-3-carboxylic acid is sourced from PubChem (CID 63952441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).