3-methyl-4-[4-(3-methylpiperidin-1-yl)-6-oxopyridazin-1-yl]but-2-enoic acid

C15H21N3O3 — CID 104920903

IUPAC3-methyl-4-[4-(3-methylpiperidin-1-yl)-6-oxopyridazin-1-yl]but-2-enoic acid
SMILESCC(=CC(=O)O)Cn1ncc(N2CCCC(C)C2)cc1=O
InChIInChI=1S/C15H21N3O3/c1-11-4-3-5-17(9-11)13-7-14(19)18(16-8-13)10-12(2)6-15(20)21/h6-8,11H,3-5,9-10H2,1-2H3,(H,20,21)
InChIKeyAIPCBLKETGXGSO-UHFFFAOYSA-N
MW291.35 g/mol
LogP1.51
Rot. Bonds4

About 3-methyl-4-[4-(3-methylpiperidin-1-yl)-6-oxopyridazin-1-yl]but-2-enoic acid

3-methyl-4-[4-(3-methylpiperidin-1-yl)-6-oxopyridazin-1-yl]but-2-enoic acid (PubChem CID 104920903) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is 3-methyl-4-[4-(3-methylpiperidin-1-yl)-6-oxopyridazin-1-yl]but-2-enoic acid.

Molecular Properties

Compound Name3-methyl-4-[4-(3-methylpiperidin-1-yl)-6-oxopyridazin-1-yl]but-2-enoic acid
PubChem CID104920903
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC Name3-methyl-4-[4-(3-methylpiperidin-1-yl)-6-oxopyridazin-1-yl]but-2-enoic acid
SMILESCC(=CC(=O)O)Cn1ncc(N2CCCC(C)C2)cc1=O
InChIInChI=1S/C15H21N3O3/c1-11-4-3-5-17(9-11)13-7-14(19)18(16-8-13)10-12(2)6-15(20)21/h6-8,11H,3-5,9-10H2,1-2H3,(H,20,21)
InChIKeyAIPCBLKETGXGSO-UHFFFAOYSA-N
XLogP1.51
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.51
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-Fluoro-2-[4-(4-methylpiperidin-1-yl)-6-oxopyridazin-1-yl]acetic acid
CID 113579354
2-Fluoro-2-[4-(3-methylpiperidin-1-yl)-6-oxopyridazin-1-yl]acetic acid
CID 113579365
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
2-Ethyl-4-(6-oxo-4-piperidin-1-ylpyridazin-1-yl)but-2-enoic acid
CID 104920884
3-Methyl-4-(6-oxo-4-piperidin-1-ylpyridazin-1-yl)but-2-enoic acid
CID 104920885
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
(E)-4-(6-oxo-4-piperidin-1-ylpyridazin-1-yl)but-2-enoic acid
CID 113579327

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[4-(3-methylpiperidin-1-yl)-6-oxopyridazin-1-yl]but-2-enoic acid?
The IUPAC name of 3-methyl-4-[4-(3-methylpiperidin-1-yl)-6-oxopyridazin-1-yl]but-2-enoic acid (CID 104920903) is 3-methyl-4-[4-(3-methylpiperidin-1-yl)-6-oxopyridazin-1-yl]but-2-enoic acid.
What is the SMILES notation for 3-methyl-4-[4-(3-methylpiperidin-1-yl)-6-oxopyridazin-1-yl]but-2-enoic acid?
The canonical SMILES for 3-methyl-4-[4-(3-methylpiperidin-1-yl)-6-oxopyridazin-1-yl]but-2-enoic acid is CC(=CC(=O)O)Cn1ncc(N2CCCC(C)C2)cc1=O.
What is the InChIKey of 3-methyl-4-[4-(3-methylpiperidin-1-yl)-6-oxopyridazin-1-yl]but-2-enoic acid?
The InChIKey is AIPCBLKETGXGSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3/c1-11-4-3-5-17(9-11)13-7-14(19)18(16-8-13)10-12(2)6-15(20)21/h6-8,11H,3-5,9-10H2,1-2H3,(H,20,21).
What are the key properties of 3-methyl-4-[4-(3-methylpiperidin-1-yl)-6-oxopyridazin-1-yl]but-2-enoic acid?
3-methyl-4-[4-(3-methylpiperidin-1-yl)-6-oxopyridazin-1-yl]but-2-enoic acid has a molecular weight of 291.35 g/mol, XLogP of 1.51, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[4-(3-methylpiperidin-1-yl)-6-oxopyridazin-1-yl]but-2-enoic acid is sourced from PubChem (CID 104920903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).