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

C12H18N2O4 — CID 80517318

IUPAC5,6-diethyl-3-(3-hydroxypropoxy)pyridazine-4-carboxylic acid
SMILESCCc1nnc(OCCCO)c(C(=O)O)c1CC
InChIInChI=1S/C12H18N2O4/c1-3-8-9(4-2)13-14-11(10(8)12(16)17)18-7-5-6-15/h15H,3-7H2,1-2H3,(H,16,17)
InChIKeyHEQUEVJBFDDCFP-UHFFFAOYSA-N
MW254.29 g/mol
LogP1.06
Rot. Bonds7

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

5,6-diethyl-3-(3-hydroxypropoxy)pyridazine-4-carboxylic acid (PubChem CID 80517318) has the molecular formula C12H18N2O4 and a molecular weight of 254.29 g/mol. Its IUPAC name is 5,6-diethyl-3-(3-hydroxypropoxy)pyridazine-4-carboxylic acid.

Molecular Properties

Compound Name5,6-diethyl-3-(3-hydroxypropoxy)pyridazine-4-carboxylic acid
PubChem CID80517318
Molecular FormulaC12H18N2O4
Molecular Weight254.29 g/mol
Exact Mass254.13
IUPAC Name5,6-diethyl-3-(3-hydroxypropoxy)pyridazine-4-carboxylic acid
SMILESCCc1nnc(OCCCO)c(C(=O)O)c1CC
InChIInChI=1S/C12H18N2O4/c1-3-8-9(4-2)13-14-11(10(8)12(16)17)18-7-5-6-15/h15H,3-7H2,1-2H3,(H,16,17)
InChIKeyHEQUEVJBFDDCFP-UHFFFAOYSA-N
XLogP1.06
TPSA92.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,6-diethyl-3-(3-hydroxypropoxy)pyridazine-4-carboxylic acid?
The IUPAC name of 5,6-diethyl-3-(3-hydroxypropoxy)pyridazine-4-carboxylic acid (CID 80517318) is 5,6-diethyl-3-(3-hydroxypropoxy)pyridazine-4-carboxylic acid.
What is the SMILES notation for 5,6-diethyl-3-(3-hydroxypropoxy)pyridazine-4-carboxylic acid?
The canonical SMILES for 5,6-diethyl-3-(3-hydroxypropoxy)pyridazine-4-carboxylic acid is CCc1nnc(OCCCO)c(C(=O)O)c1CC.
What is the InChIKey of 5,6-diethyl-3-(3-hydroxypropoxy)pyridazine-4-carboxylic acid?
The InChIKey is HEQUEVJBFDDCFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4/c1-3-8-9(4-2)13-14-11(10(8)12(16)17)18-7-5-6-15/h15H,3-7H2,1-2H3,(H,16,17).
What are the key properties of 5,6-diethyl-3-(3-hydroxypropoxy)pyridazine-4-carboxylic acid?
5,6-diethyl-3-(3-hydroxypropoxy)pyridazine-4-carboxylic acid has a molecular weight of 254.29 g/mol, XLogP of 1.06, 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-(3-hydroxypropoxy)pyridazine-4-carboxylic acid is sourced from PubChem (CID 80517318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).