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

C13H20N2O3S — CID 80518180

IUPAC5,6-diethyl-3-(4-hydroxybutan-2-ylsulfanyl)pyridazine-4-carboxylic acid
SMILESCCc1nnc(SC(C)CCO)c(C(=O)O)c1CC
InChIInChI=1S/C13H20N2O3S/c1-4-9-10(5-2)14-15-12(11(9)13(17)18)19-8(3)6-7-16/h8,16H,4-7H2,1-3H3,(H,17,18)
InChIKeyYEWDSWTVPDENSW-UHFFFAOYSA-N
MW284.38 g/mol
LogP2.16
Rot. Bonds7

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

5,6-diethyl-3-(4-hydroxybutan-2-ylsulfanyl)pyridazine-4-carboxylic acid (PubChem CID 80518180) has the molecular formula C13H20N2O3S and a molecular weight of 284.38 g/mol. Its IUPAC name is 5,6-diethyl-3-(4-hydroxybutan-2-ylsulfanyl)pyridazine-4-carboxylic acid.

Molecular Properties

Compound Name5,6-diethyl-3-(4-hydroxybutan-2-ylsulfanyl)pyridazine-4-carboxylic acid
PubChem CID80518180
Molecular FormulaC13H20N2O3S
Molecular Weight284.38 g/mol
Exact Mass284.12
IUPAC Name5,6-diethyl-3-(4-hydroxybutan-2-ylsulfanyl)pyridazine-4-carboxylic acid
SMILESCCc1nnc(SC(C)CCO)c(C(=O)O)c1CC
InChIInChI=1S/C13H20N2O3S/c1-4-9-10(5-2)14-15-12(11(9)13(17)18)19-8(3)6-7-16/h8,16H,4-7H2,1-3H3,(H,17,18)
InChIKeyYEWDSWTVPDENSW-UHFFFAOYSA-N
XLogP2.16
TPSA83.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5,6-diethyl-3-(4-hydroxybutan-2-ylsulfanyl)pyridazine-4-carboxylic acid?
The IUPAC name of 5,6-diethyl-3-(4-hydroxybutan-2-ylsulfanyl)pyridazine-4-carboxylic acid (CID 80518180) is 5,6-diethyl-3-(4-hydroxybutan-2-ylsulfanyl)pyridazine-4-carboxylic acid.
What is the SMILES notation for 5,6-diethyl-3-(4-hydroxybutan-2-ylsulfanyl)pyridazine-4-carboxylic acid?
The canonical SMILES for 5,6-diethyl-3-(4-hydroxybutan-2-ylsulfanyl)pyridazine-4-carboxylic acid is CCc1nnc(SC(C)CCO)c(C(=O)O)c1CC.
What is the InChIKey of 5,6-diethyl-3-(4-hydroxybutan-2-ylsulfanyl)pyridazine-4-carboxylic acid?
The InChIKey is YEWDSWTVPDENSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3S/c1-4-9-10(5-2)14-15-12(11(9)13(17)18)19-8(3)6-7-16/h8,16H,4-7H2,1-3H3,(H,17,18).
What are the key properties of 5,6-diethyl-3-(4-hydroxybutan-2-ylsulfanyl)pyridazine-4-carboxylic acid?
5,6-diethyl-3-(4-hydroxybutan-2-ylsulfanyl)pyridazine-4-carboxylic acid has a molecular weight of 284.38 g/mol, XLogP of 2.16, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-diethyl-3-(4-hydroxybutan-2-ylsulfanyl)pyridazine-4-carboxylic acid is sourced from PubChem (CID 80518180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).