ethyl 3-[2-(4-oxo-5H-pyrazolo[4,5-d]pyridazin-1-yl)ethoxy]propanoate

C12H16N4O4 — CID 165392992

IUPACethyl 3-[2-(4-oxo-5H-pyrazolo[4,5-d]pyridazin-1-yl)ethoxy]propanoate
SMILESCCOC(=O)CCOCCn1ncc2c(=O)[nH]ncc21
InChIInChI=1S/C12H16N4O4/c1-2-20-11(17)3-5-19-6-4-16-10-8-13-15-12(18)9(10)7-14-16/h7-8H,2-6H2,1H3,(H,15,18)
InChIKeyFFOZYIAEQHSZEP-UHFFFAOYSA-N
MW280.28 g/mol
LogP0.09
Rot. Bonds7

About ethyl 3-[2-(4-oxo-5H-pyrazolo[4,5-d]pyridazin-1-yl)ethoxy]propanoate

ethyl 3-[2-(4-oxo-5H-pyrazolo[4,5-d]pyridazin-1-yl)ethoxy]propanoate (PubChem CID 165392992) has the molecular formula C12H16N4O4 and a molecular weight of 280.28 g/mol. Its IUPAC name is ethyl 3-[2-(4-oxo-5H-pyrazolo[4,5-d]pyridazin-1-yl)ethoxy]propanoate.

Molecular Properties

Compound Nameethyl 3-[2-(4-oxo-5H-pyrazolo[4,5-d]pyridazin-1-yl)ethoxy]propanoate
PubChem CID165392992
Molecular FormulaC12H16N4O4
Molecular Weight280.28 g/mol
Exact Mass280.12
IUPAC Nameethyl 3-[2-(4-oxo-5H-pyrazolo[4,5-d]pyridazin-1-yl)ethoxy]propanoate
SMILESCCOC(=O)CCOCCn1ncc2c(=O)[nH]ncc21
InChIInChI=1S/C12H16N4O4/c1-2-20-11(17)3-5-19-6-4-16-10-8-13-15-12(18)9(10)7-14-16/h7-8H,2-6H2,1H3,(H,15,18)
InChIKeyFFOZYIAEQHSZEP-UHFFFAOYSA-N
XLogP0.09
TPSA99.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 50.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 ethyl 3-[2-(4-oxo-5H-pyrazolo[4,5-d]pyridazin-1-yl)ethoxy]propanoate?
The IUPAC name of ethyl 3-[2-(4-oxo-5H-pyrazolo[4,5-d]pyridazin-1-yl)ethoxy]propanoate (CID 165392992) is ethyl 3-[2-(4-oxo-5H-pyrazolo[4,5-d]pyridazin-1-yl)ethoxy]propanoate.
What is the SMILES notation for ethyl 3-[2-(4-oxo-5H-pyrazolo[4,5-d]pyridazin-1-yl)ethoxy]propanoate?
The canonical SMILES for ethyl 3-[2-(4-oxo-5H-pyrazolo[4,5-d]pyridazin-1-yl)ethoxy]propanoate is CCOC(=O)CCOCCn1ncc2c(=O)[nH]ncc21.
What is the InChIKey of ethyl 3-[2-(4-oxo-5H-pyrazolo[4,5-d]pyridazin-1-yl)ethoxy]propanoate?
The InChIKey is FFOZYIAEQHSZEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O4/c1-2-20-11(17)3-5-19-6-4-16-10-8-13-15-12(18)9(10)7-14-16/h7-8H,2-6H2,1H3,(H,15,18).
What are the key properties of ethyl 3-[2-(4-oxo-5H-pyrazolo[4,5-d]pyridazin-1-yl)ethoxy]propanoate?
ethyl 3-[2-(4-oxo-5H-pyrazolo[4,5-d]pyridazin-1-yl)ethoxy]propanoate has a molecular weight of 280.28 g/mol, XLogP of 0.09, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-(4-oxo-5H-pyrazolo[4,5-d]pyridazin-1-yl)ethoxy]propanoate is sourced from PubChem (CID 165392992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).