5,6-diethyl-3-(2-methylsulfonylethylamino)pyridazine-4-carboxylic acid

C12H19N3O4S — CID 80516453

IUPAC5,6-diethyl-3-(2-methylsulfonylethylamino)pyridazine-4-carboxylic acid
SMILESCCc1nnc(NCCS(C)(=O)=O)c(C(=O)O)c1CC
InChIInChI=1S/C12H19N3O4S/c1-4-8-9(5-2)14-15-11(10(8)12(16)17)13-6-7-20(3,18)19/h4-7H2,1-3H3,(H,13,15)(H,16,17)
InChIKeyGVGCBDIUVINQLB-UHFFFAOYSA-N
MW301.37 g/mol
LogP0.76
Rot. Bonds7

About 5,6-diethyl-3-(2-methylsulfonylethylamino)pyridazine-4-carboxylic acid

5,6-diethyl-3-(2-methylsulfonylethylamino)pyridazine-4-carboxylic acid (PubChem CID 80516453) has the molecular formula C12H19N3O4S and a molecular weight of 301.37 g/mol. Its IUPAC name is 5,6-diethyl-3-(2-methylsulfonylethylamino)pyridazine-4-carboxylic acid.

Molecular Properties

Compound Name5,6-diethyl-3-(2-methylsulfonylethylamino)pyridazine-4-carboxylic acid
PubChem CID80516453
Molecular FormulaC12H19N3O4S
Molecular Weight301.37 g/mol
Exact Mass301.11
IUPAC Name5,6-diethyl-3-(2-methylsulfonylethylamino)pyridazine-4-carboxylic acid
SMILESCCc1nnc(NCCS(C)(=O)=O)c(C(=O)O)c1CC
InChIInChI=1S/C12H19N3O4S/c1-4-8-9(5-2)14-15-11(10(8)12(16)17)13-6-7-20(3,18)19/h4-7H2,1-3H3,(H,13,15)(H,16,17)
InChIKeyGVGCBDIUVINQLB-UHFFFAOYSA-N
XLogP0.76
TPSA109.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5,6-diethyl-3-(2-methylsulfonylethylamino)pyridazine-4-carboxylic acid?
The IUPAC name of 5,6-diethyl-3-(2-methylsulfonylethylamino)pyridazine-4-carboxylic acid (CID 80516453) is 5,6-diethyl-3-(2-methylsulfonylethylamino)pyridazine-4-carboxylic acid.
What is the SMILES notation for 5,6-diethyl-3-(2-methylsulfonylethylamino)pyridazine-4-carboxylic acid?
The canonical SMILES for 5,6-diethyl-3-(2-methylsulfonylethylamino)pyridazine-4-carboxylic acid is CCc1nnc(NCCS(C)(=O)=O)c(C(=O)O)c1CC.
What is the InChIKey of 5,6-diethyl-3-(2-methylsulfonylethylamino)pyridazine-4-carboxylic acid?
The InChIKey is GVGCBDIUVINQLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O4S/c1-4-8-9(5-2)14-15-11(10(8)12(16)17)13-6-7-20(3,18)19/h4-7H2,1-3H3,(H,13,15)(H,16,17).
What are the key properties of 5,6-diethyl-3-(2-methylsulfonylethylamino)pyridazine-4-carboxylic acid?
5,6-diethyl-3-(2-methylsulfonylethylamino)pyridazine-4-carboxylic acid has a molecular weight of 301.37 g/mol, XLogP of 0.76, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-diethyl-3-(2-methylsulfonylethylamino)pyridazine-4-carboxylic acid is sourced from PubChem (CID 80516453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).