2-ethyl-4-(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)but-2-enoic acid

C14H19N3O3 — CID 104920867

IUPAC2-ethyl-4-(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)but-2-enoic acid
SMILESCCC(=CCn1ncc(N2CCCC2)cc1=O)C(=O)O
InChIInChI=1S/C14H19N3O3/c1-2-11(14(19)20)5-8-17-13(18)9-12(10-15-17)16-6-3-4-7-16/h5,9-10H,2-4,6-8H2,1H3,(H,19,20)
InChIKeyNFPCOXQENINUAS-UHFFFAOYSA-N
MW277.32 g/mol
LogP1.26
Rot. Bonds5

About 2-ethyl-4-(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)but-2-enoic acid

2-ethyl-4-(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)but-2-enoic acid (PubChem CID 104920867) has the molecular formula C14H19N3O3 and a molecular weight of 277.32 g/mol. Its IUPAC name is 2-ethyl-4-(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)but-2-enoic acid.

Molecular Properties

Compound Name2-ethyl-4-(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)but-2-enoic acid
PubChem CID104920867
Molecular FormulaC14H19N3O3
Molecular Weight277.32 g/mol
Exact Mass277.14
IUPAC Name2-ethyl-4-(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)but-2-enoic acid
SMILESCCC(=CCn1ncc(N2CCCC2)cc1=O)C(=O)O
InChIInChI=1S/C14H19N3O3/c1-2-11(14(19)20)5-8-17-13(18)9-12(10-15-17)16-6-3-4-7-16/h5,9-10H,2-4,6-8H2,1H3,(H,19,20)
InChIKeyNFPCOXQENINUAS-UHFFFAOYSA-N
XLogP1.26
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-Methyl-4-(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)but-2-enoic acid
CID 104920868
Methyl 2-ethyl-4-(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)but-2-enoate
CID 104920871
4-[4-(Dimethylamino)-6-oxopyridazin-1-yl]-2-ethylbut-2-enoic acid
CID 104920872
2-Ethyl-4-(6-oxo-4-piperidin-1-ylpyridazin-1-yl)but-2-enoic acid
CID 104920884
2-Ethyl-4-[4-[2-methoxyethyl(methyl)amino]-6-oxopyridazin-1-yl]but-2-enoic acid
CID 104920889
2-[(6-Oxo-4-pyrrolidin-1-ylpyridazin-1-yl)methyl]prop-2-enoic acid
CID 113579309
2-Methyl-4-(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)but-2-enoic acid
CID 113579310
(Z)-4-[4-(dimethylamino)-6-oxopyridazin-1-yl]-2-methylbut-2-enoic acid
CID 114393868
(Z)-2-ethyl-4-[4-[ethyl(methyl)amino]-6-oxopyridazin-1-yl]but-2-enoic acid
CID 114393986
(Z)-4-[4-[ethyl(methyl)amino]-6-oxopyridazin-1-yl]-2-methylbut-2-enoic acid
CID 114394009
(Z)-4-[4-(diethylamino)-6-oxopyridazin-1-yl]-2-ethylbut-2-enoic acid
CID 114394032
(Z)-4-[4-(diethylamino)-6-oxopyridazin-1-yl]-2-methylbut-2-enoic acid
CID 114394050

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)but-2-enoic acid?
The IUPAC name of 2-ethyl-4-(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)but-2-enoic acid (CID 104920867) is 2-ethyl-4-(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)but-2-enoic acid.
What is the SMILES notation for 2-ethyl-4-(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)but-2-enoic acid?
The canonical SMILES for 2-ethyl-4-(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)but-2-enoic acid is CCC(=CCn1ncc(N2CCCC2)cc1=O)C(=O)O.
What is the InChIKey of 2-ethyl-4-(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)but-2-enoic acid?
The InChIKey is NFPCOXQENINUAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3/c1-2-11(14(19)20)5-8-17-13(18)9-12(10-15-17)16-6-3-4-7-16/h5,9-10H,2-4,6-8H2,1H3,(H,19,20).
What are the key properties of 2-ethyl-4-(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)but-2-enoic acid?
2-ethyl-4-(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)but-2-enoic acid has a molecular weight of 277.32 g/mol, XLogP of 1.26, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)but-2-enoic acid is sourced from PubChem (CID 104920867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).