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

C14H19N3O3 — CID 104920885

IUPAC3-methyl-4-(6-oxo-4-piperidin-1-ylpyridazin-1-yl)but-2-enoic acid
SMILESCC(=CC(=O)O)Cn1ncc(N2CCCCC2)cc1=O
InChIInChI=1S/C14H19N3O3/c1-11(7-14(19)20)10-17-13(18)8-12(9-15-17)16-5-3-2-4-6-16/h7-9H,2-6,10H2,1H3,(H,19,20)
InChIKeyMINDXYCSXCHGJC-UHFFFAOYSA-N
MW277.32 g/mol
LogP1.26
Rot. Bonds4

About 3-methyl-4-(6-oxo-4-piperidin-1-ylpyridazin-1-yl)but-2-enoic acid

3-methyl-4-(6-oxo-4-piperidin-1-ylpyridazin-1-yl)but-2-enoic acid (PubChem CID 104920885) has the molecular formula C14H19N3O3 and a molecular weight of 277.32 g/mol. Its IUPAC name is 3-methyl-4-(6-oxo-4-piperidin-1-ylpyridazin-1-yl)but-2-enoic acid.

Molecular Properties

Compound Name3-methyl-4-(6-oxo-4-piperidin-1-ylpyridazin-1-yl)but-2-enoic acid
PubChem CID104920885
Molecular FormulaC14H19N3O3
Molecular Weight277.32 g/mol
Exact Mass277.14
IUPAC Name3-methyl-4-(6-oxo-4-piperidin-1-ylpyridazin-1-yl)but-2-enoic acid
SMILESCC(=CC(=O)O)Cn1ncc(N2CCCCC2)cc1=O
InChIInChI=1S/C14H19N3O3/c1-11(7-14(19)20)10-17-13(18)8-12(9-15-17)16-5-3-2-4-6-16/h7-9H,2-6,10H2,1H3,(H,19,20)
InChIKeyMINDXYCSXCHGJC-UHFFFAOYSA-N
XLogP1.26
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
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

2-(3-methyl-2-buten-1-yl)-5-(1-piperidinyl)-3(2H)-pyridazinone
CID 29023190
3-Methyl-4-(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)but-2-enoic acid
CID 104920868
4-[4-(Dimethylamino)-6-oxopyridazin-1-yl]-3-methylbut-2-enoic acid
CID 104920873
3-Methyl-4-(4-morpholin-4-yl-6-oxopyridazin-1-yl)but-2-enoic acid
CID 104920878
2-Ethyl-4-(6-oxo-4-piperidin-1-ylpyridazin-1-yl)but-2-enoic acid
CID 104920884
Methyl 2-methyl-4-(6-oxo-4-piperidin-1-ylpyridazin-1-yl)but-2-enoate
CID 104920886
2-Methyl-4-(6-oxo-4-piperidin-1-ylpyridazin-1-yl)but-2-enoic acid
CID 104920887
3-Methyl-4-[4-(4-methylpiperazin-1-yl)-6-oxopyridazin-1-yl]but-2-enoic acid
CID 104920888
4-[4-[Ethyl(methyl)amino]-6-oxopyridazin-1-yl]-3-methylbut-2-enoic acid
CID 104920891
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
2-Methyl-4-(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)but-2-enoic acid
CID 113579310

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(6-oxo-4-piperidin-1-ylpyridazin-1-yl)but-2-enoic acid?
The IUPAC name of 3-methyl-4-(6-oxo-4-piperidin-1-ylpyridazin-1-yl)but-2-enoic acid (CID 104920885) is 3-methyl-4-(6-oxo-4-piperidin-1-ylpyridazin-1-yl)but-2-enoic acid.
What is the SMILES notation for 3-methyl-4-(6-oxo-4-piperidin-1-ylpyridazin-1-yl)but-2-enoic acid?
The canonical SMILES for 3-methyl-4-(6-oxo-4-piperidin-1-ylpyridazin-1-yl)but-2-enoic acid is CC(=CC(=O)O)Cn1ncc(N2CCCCC2)cc1=O.
What is the InChIKey of 3-methyl-4-(6-oxo-4-piperidin-1-ylpyridazin-1-yl)but-2-enoic acid?
The InChIKey is MINDXYCSXCHGJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3/c1-11(7-14(19)20)10-17-13(18)8-12(9-15-17)16-5-3-2-4-6-16/h7-9H,2-6,10H2,1H3,(H,19,20).
What are the key properties of 3-methyl-4-(6-oxo-4-piperidin-1-ylpyridazin-1-yl)but-2-enoic acid?
3-methyl-4-(6-oxo-4-piperidin-1-ylpyridazin-1-yl)but-2-enoic acid has a molecular weight of 277.32 g/mol, XLogP of 1.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(6-oxo-4-piperidin-1-ylpyridazin-1-yl)but-2-enoic acid is sourced from PubChem (CID 104920885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).