2-ethyl-4-(4-morpholin-4-yl-6-oxopyridazin-1-yl)but-2-enoic acid

C14H19N3O4 — CID 104920876

IUPAC2-ethyl-4-(4-morpholin-4-yl-6-oxopyridazin-1-yl)but-2-enoic acid
SMILESCCC(=CCn1ncc(N2CCOCC2)cc1=O)C(=O)O
InChIInChI=1S/C14H19N3O4/c1-2-11(14(19)20)3-4-17-13(18)9-12(10-15-17)16-5-7-21-8-6-16/h3,9-10H,2,4-8H2,1H3,(H,19,20)
InChIKeyZYGDRFARRWPDKY-UHFFFAOYSA-N
MW293.32 g/mol
LogP0.50
Rot. Bonds5

About 2-ethyl-4-(4-morpholin-4-yl-6-oxopyridazin-1-yl)but-2-enoic acid

2-ethyl-4-(4-morpholin-4-yl-6-oxopyridazin-1-yl)but-2-enoic acid (PubChem CID 104920876) has the molecular formula C14H19N3O4 and a molecular weight of 293.32 g/mol. Its IUPAC name is 2-ethyl-4-(4-morpholin-4-yl-6-oxopyridazin-1-yl)but-2-enoic acid.

Molecular Properties

Compound Name2-ethyl-4-(4-morpholin-4-yl-6-oxopyridazin-1-yl)but-2-enoic acid
PubChem CID104920876
Molecular FormulaC14H19N3O4
Molecular Weight293.32 g/mol
Exact Mass293.14
IUPAC Name2-ethyl-4-(4-morpholin-4-yl-6-oxopyridazin-1-yl)but-2-enoic acid
SMILESCCC(=CCn1ncc(N2CCOCC2)cc1=O)C(=O)O
InChIInChI=1S/C14H19N3O4/c1-2-11(14(19)20)3-4-17-13(18)9-12(10-15-17)16-5-7-21-8-6-16/h3,9-10H,2,4-8H2,1H3,(H,19,20)
InChIKeyZYGDRFARRWPDKY-UHFFFAOYSA-N
XLogP0.50
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-(4-morpholin-4-yl-6-oxopyridazin-1-yl)but-2-enoic acid?
The IUPAC name of 2-ethyl-4-(4-morpholin-4-yl-6-oxopyridazin-1-yl)but-2-enoic acid (CID 104920876) is 2-ethyl-4-(4-morpholin-4-yl-6-oxopyridazin-1-yl)but-2-enoic acid.
What is the SMILES notation for 2-ethyl-4-(4-morpholin-4-yl-6-oxopyridazin-1-yl)but-2-enoic acid?
The canonical SMILES for 2-ethyl-4-(4-morpholin-4-yl-6-oxopyridazin-1-yl)but-2-enoic acid is CCC(=CCn1ncc(N2CCOCC2)cc1=O)C(=O)O.
What is the InChIKey of 2-ethyl-4-(4-morpholin-4-yl-6-oxopyridazin-1-yl)but-2-enoic acid?
The InChIKey is ZYGDRFARRWPDKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O4/c1-2-11(14(19)20)3-4-17-13(18)9-12(10-15-17)16-5-7-21-8-6-16/h3,9-10H,2,4-8H2,1H3,(H,19,20).
What are the key properties of 2-ethyl-4-(4-morpholin-4-yl-6-oxopyridazin-1-yl)but-2-enoic acid?
2-ethyl-4-(4-morpholin-4-yl-6-oxopyridazin-1-yl)but-2-enoic acid has a molecular weight of 293.32 g/mol, XLogP of 0.50, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-(4-morpholin-4-yl-6-oxopyridazin-1-yl)but-2-enoic acid is sourced from PubChem (CID 104920876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).