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

C15H21N3O3 — CID 104920884

IUPAC2-ethyl-4-(6-oxo-4-piperidin-1-ylpyridazin-1-yl)but-2-enoic acid
SMILESCCC(=CCn1ncc(N2CCCCC2)cc1=O)C(=O)O
InChIInChI=1S/C15H21N3O3/c1-2-12(15(20)21)6-9-18-14(19)10-13(11-16-18)17-7-4-3-5-8-17/h6,10-11H,2-5,7-9H2,1H3,(H,20,21)
InChIKeyQKHDVNWQWIXRCW-UHFFFAOYSA-N
MW291.35 g/mol
LogP1.65
Rot. Bonds5

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

2-ethyl-4-(6-oxo-4-piperidin-1-ylpyridazin-1-yl)but-2-enoic acid (PubChem CID 104920884) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is 2-ethyl-4-(6-oxo-4-piperidin-1-ylpyridazin-1-yl)but-2-enoic acid.

Molecular Properties

Compound Name2-ethyl-4-(6-oxo-4-piperidin-1-ylpyridazin-1-yl)but-2-enoic acid
PubChem CID104920884
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC Name2-ethyl-4-(6-oxo-4-piperidin-1-ylpyridazin-1-yl)but-2-enoic acid
SMILESCCC(=CCn1ncc(N2CCCCC2)cc1=O)C(=O)O
InChIInChI=1S/C15H21N3O3/c1-2-12(15(20)21)6-9-18-14(19)10-13(11-16-18)17-7-4-3-5-8-17/h6,10-11H,2-5,7-9H2,1H3,(H,20,21)
InChIKeyQKHDVNWQWIXRCW-UHFFFAOYSA-N
XLogP1.65
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.65
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

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
2-Ethyl-4-(4-morpholin-4-yl-6-oxopyridazin-1-yl)but-2-enoic acid
CID 104920876
3-Methyl-4-(6-oxo-4-piperidin-1-ylpyridazin-1-yl)but-2-enoic acid
CID 104920885
2-Methyl-4-(6-oxo-4-piperidin-1-ylpyridazin-1-yl)but-2-enoic acid
CID 104920887
3-Methyl-4-[4-(4-methylpiperidin-1-yl)-6-oxopyridazin-1-yl]but-2-enoic acid
CID 104920896
3-Methyl-4-[4-(3-methylpiperidin-1-yl)-6-oxopyridazin-1-yl]but-2-enoic acid
CID 104920903
(E)-4-(6-oxo-4-piperidin-1-ylpyridazin-1-yl)but-2-enoic acid
CID 113579327
2-[(6-Oxo-4-piperidin-1-ylpyridazin-1-yl)methyl]prop-2-enoic acid
CID 114393922
(Z)-2-ethyl-4-[4-[ethyl(methyl)amino]-6-oxopyridazin-1-yl]but-2-enoic acid
CID 114393986
(Z)-4-[4-(diethylamino)-6-oxopyridazin-1-yl]-2-ethylbut-2-enoic acid
CID 114394032
2-[[4-(4-Methylpiperidin-1-yl)-6-oxopyridazin-1-yl]methyl]prop-2-enoic acid
CID 114394078

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-(6-oxo-4-piperidin-1-ylpyridazin-1-yl)but-2-enoic acid?
The IUPAC name of 2-ethyl-4-(6-oxo-4-piperidin-1-ylpyridazin-1-yl)but-2-enoic acid (CID 104920884) is 2-ethyl-4-(6-oxo-4-piperidin-1-ylpyridazin-1-yl)but-2-enoic acid.
What is the SMILES notation for 2-ethyl-4-(6-oxo-4-piperidin-1-ylpyridazin-1-yl)but-2-enoic acid?
The canonical SMILES for 2-ethyl-4-(6-oxo-4-piperidin-1-ylpyridazin-1-yl)but-2-enoic acid is CCC(=CCn1ncc(N2CCCCC2)cc1=O)C(=O)O.
What is the InChIKey of 2-ethyl-4-(6-oxo-4-piperidin-1-ylpyridazin-1-yl)but-2-enoic acid?
The InChIKey is QKHDVNWQWIXRCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3/c1-2-12(15(20)21)6-9-18-14(19)10-13(11-16-18)17-7-4-3-5-8-17/h6,10-11H,2-5,7-9H2,1H3,(H,20,21).
What are the key properties of 2-ethyl-4-(6-oxo-4-piperidin-1-ylpyridazin-1-yl)but-2-enoic acid?
2-ethyl-4-(6-oxo-4-piperidin-1-ylpyridazin-1-yl)but-2-enoic acid has a molecular weight of 291.35 g/mol, XLogP of 1.65, 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-piperidin-1-ylpyridazin-1-yl)but-2-enoic acid is sourced from PubChem (CID 104920884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).