2-ethyl-4-[4-[2-methoxyethyl(methyl)amino]-6-oxopyridazin-1-yl]but-2-enoic acid

C14H21N3O4 — CID 104920889

IUPAC2-ethyl-4-[4-[2-methoxyethyl(methyl)amino]-6-oxopyridazin-1-yl]but-2-enoic acid
SMILESCCC(=CCn1ncc(N(C)CCOC)cc1=O)C(=O)O
InChIInChI=1S/C14H21N3O4/c1-4-11(14(19)20)5-6-17-13(18)9-12(10-15-17)16(2)7-8-21-3/h5,9-10H,4,6-8H2,1-3H3,(H,19,20)
InChIKeyZBVLYDBEDLGQSN-UHFFFAOYSA-N
MW295.34 g/mol
LogP0.75
Rot. Bonds8

About 2-ethyl-4-[4-[2-methoxyethyl(methyl)amino]-6-oxopyridazin-1-yl]but-2-enoic acid

2-ethyl-4-[4-[2-methoxyethyl(methyl)amino]-6-oxopyridazin-1-yl]but-2-enoic acid (PubChem CID 104920889) has the molecular formula C14H21N3O4 and a molecular weight of 295.34 g/mol. Its IUPAC name is 2-ethyl-4-[4-[2-methoxyethyl(methyl)amino]-6-oxopyridazin-1-yl]but-2-enoic acid.

Molecular Properties

Compound Name2-ethyl-4-[4-[2-methoxyethyl(methyl)amino]-6-oxopyridazin-1-yl]but-2-enoic acid
PubChem CID104920889
Molecular FormulaC14H21N3O4
Molecular Weight295.34 g/mol
Exact Mass295.15
IUPAC Name2-ethyl-4-[4-[2-methoxyethyl(methyl)amino]-6-oxopyridazin-1-yl]but-2-enoic acid
SMILESCCC(=CCn1ncc(N(C)CCOC)cc1=O)C(=O)O
InChIInChI=1S/C14H21N3O4/c1-4-11(14(19)20)5-6-17-13(18)9-12(10-15-17)16(2)7-8-21-3/h5,9-10H,4,6-8H2,1-3H3,(H,19,20)
InChIKeyZBVLYDBEDLGQSN-UHFFFAOYSA-N
XLogP0.75
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 50.75
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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Related Compounds

2-Ethyl-4-(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)but-2-enoic acid
CID 104920867
4-[4-(Dimethylamino)-6-oxopyridazin-1-yl]-2-ethylbut-2-enoic acid
CID 104920872
Methyl 4-[4-(dimethylamino)-6-oxopyridazin-1-yl]-2-ethylbut-2-enoate
CID 104920875
2-Ethyl-4-(4-morpholin-4-yl-6-oxopyridazin-1-yl)but-2-enoic acid
CID 104920876
2-Methyl-4-(4-morpholin-4-yl-6-oxopyridazin-1-yl)but-2-enoic acid
CID 104920883
4-[4-[2-Methoxyethyl(methyl)amino]-6-oxopyridazin-1-yl]-3-methylbut-2-enoic acid
CID 104920890
(E)-4-[4-[2-methoxyethyl(methyl)amino]-6-oxopyridazin-1-yl]but-2-enoic acid
CID 114393955
2-[[4-[2-Methoxyethyl(methyl)amino]-6-oxopyridazin-1-yl]methyl]prop-2-enoic acid
CID 114393967
methyl (Z)-4-[4-[2-methoxyethyl(methyl)amino]-6-oxopyridazin-1-yl]-2-methylbut-2-enoate
CID 114393968
(Z)-4-[4-[2-methoxyethyl(methyl)amino]-6-oxopyridazin-1-yl]-2-methylbut-2-enoic acid
CID 114393969
(Z)-2-ethyl-4-[4-[ethyl(methyl)amino]-6-oxopyridazin-1-yl]but-2-enoic acid
CID 114393986
methyl (Z)-2-ethyl-4-[4-[ethyl(methyl)amino]-6-oxopyridazin-1-yl]but-2-enoate
CID 114394010

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-[4-[2-methoxyethyl(methyl)amino]-6-oxopyridazin-1-yl]but-2-enoic acid?
The IUPAC name of 2-ethyl-4-[4-[2-methoxyethyl(methyl)amino]-6-oxopyridazin-1-yl]but-2-enoic acid (CID 104920889) is 2-ethyl-4-[4-[2-methoxyethyl(methyl)amino]-6-oxopyridazin-1-yl]but-2-enoic acid.
What is the SMILES notation for 2-ethyl-4-[4-[2-methoxyethyl(methyl)amino]-6-oxopyridazin-1-yl]but-2-enoic acid?
The canonical SMILES for 2-ethyl-4-[4-[2-methoxyethyl(methyl)amino]-6-oxopyridazin-1-yl]but-2-enoic acid is CCC(=CCn1ncc(N(C)CCOC)cc1=O)C(=O)O.
What is the InChIKey of 2-ethyl-4-[4-[2-methoxyethyl(methyl)amino]-6-oxopyridazin-1-yl]but-2-enoic acid?
The InChIKey is ZBVLYDBEDLGQSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O4/c1-4-11(14(19)20)5-6-17-13(18)9-12(10-15-17)16(2)7-8-21-3/h5,9-10H,4,6-8H2,1-3H3,(H,19,20).
What are the key properties of 2-ethyl-4-[4-[2-methoxyethyl(methyl)amino]-6-oxopyridazin-1-yl]but-2-enoic acid?
2-ethyl-4-[4-[2-methoxyethyl(methyl)amino]-6-oxopyridazin-1-yl]but-2-enoic acid has a molecular weight of 295.34 g/mol, XLogP of 0.75, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-[4-[2-methoxyethyl(methyl)amino]-6-oxopyridazin-1-yl]but-2-enoic acid is sourced from PubChem (CID 104920889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).