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

C14H20N4O3 — CID 104920888

IUPAC3-methyl-4-[4-(4-methylpiperazin-1-yl)-6-oxopyridazin-1-yl]but-2-enoic acid
SMILESCC(=CC(=O)O)Cn1ncc(N2CCN(C)CC2)cc1=O
InChIInChI=1S/C14H20N4O3/c1-11(7-14(20)21)10-18-13(19)8-12(9-15-18)17-5-3-16(2)4-6-17/h7-9H,3-6,10H2,1-2H3,(H,20,21)
InChIKeyVONWDVLGPMNECV-UHFFFAOYSA-N
MW292.34 g/mol
LogP0.03
Rot. Bonds4

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

3-methyl-4-[4-(4-methylpiperazin-1-yl)-6-oxopyridazin-1-yl]but-2-enoic acid (PubChem CID 104920888) has the molecular formula C14H20N4O3 and a molecular weight of 292.34 g/mol. Its IUPAC name is 3-methyl-4-[4-(4-methylpiperazin-1-yl)-6-oxopyridazin-1-yl]but-2-enoic acid.

Molecular Properties

Compound Name3-methyl-4-[4-(4-methylpiperazin-1-yl)-6-oxopyridazin-1-yl]but-2-enoic acid
PubChem CID104920888
Molecular FormulaC14H20N4O3
Molecular Weight292.34 g/mol
Exact Mass292.15
IUPAC Name3-methyl-4-[4-(4-methylpiperazin-1-yl)-6-oxopyridazin-1-yl]but-2-enoic acid
SMILESCC(=CC(=O)O)Cn1ncc(N2CCN(C)CC2)cc1=O
InChIInChI=1S/C14H20N4O3/c1-11(7-14(20)21)10-18-13(19)8-12(9-15-18)17-5-3-16(2)4-6-17/h7-9H,3-6,10H2,1-2H3,(H,20,21)
InChIKeyVONWDVLGPMNECV-UHFFFAOYSA-N
XLogP0.03
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 50.03
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

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
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
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
(E)-4-(6-oxo-4-piperidin-1-ylpyridazin-1-yl)but-2-enoic acid
CID 113579327
(E)-4-[4-(diethylamino)-6-oxopyridazin-1-yl]but-2-enoic acid
CID 113579344
4-[4-(Diethylamino)-6-oxopyridazin-1-yl]-3-methylbut-2-enoic acid
CID 113579347
(E)-4-[4-[methyl(propyl)amino]-6-oxopyridazin-1-yl]but-2-enoic acid
CID 113579356

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[4-(4-methylpiperazin-1-yl)-6-oxopyridazin-1-yl]but-2-enoic acid?
The IUPAC name of 3-methyl-4-[4-(4-methylpiperazin-1-yl)-6-oxopyridazin-1-yl]but-2-enoic acid (CID 104920888) is 3-methyl-4-[4-(4-methylpiperazin-1-yl)-6-oxopyridazin-1-yl]but-2-enoic acid.
What is the SMILES notation for 3-methyl-4-[4-(4-methylpiperazin-1-yl)-6-oxopyridazin-1-yl]but-2-enoic acid?
The canonical SMILES for 3-methyl-4-[4-(4-methylpiperazin-1-yl)-6-oxopyridazin-1-yl]but-2-enoic acid is CC(=CC(=O)O)Cn1ncc(N2CCN(C)CC2)cc1=O.
What is the InChIKey of 3-methyl-4-[4-(4-methylpiperazin-1-yl)-6-oxopyridazin-1-yl]but-2-enoic acid?
The InChIKey is VONWDVLGPMNECV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O3/c1-11(7-14(20)21)10-18-13(19)8-12(9-15-18)17-5-3-16(2)4-6-17/h7-9H,3-6,10H2,1-2H3,(H,20,21).
What are the key properties of 3-methyl-4-[4-(4-methylpiperazin-1-yl)-6-oxopyridazin-1-yl]but-2-enoic acid?
3-methyl-4-[4-(4-methylpiperazin-1-yl)-6-oxopyridazin-1-yl]but-2-enoic acid has a molecular weight of 292.34 g/mol, XLogP of 0.03, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[4-(4-methylpiperazin-1-yl)-6-oxopyridazin-1-yl]but-2-enoic acid is sourced from PubChem (CID 104920888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).