4-[4-(dimethylamino)-6-oxopyridazin-1-yl]-3-methylbut-2-enoic acid

C11H15N3O3 — CID 104920873

IUPAC4-[4-(dimethylamino)-6-oxopyridazin-1-yl]-3-methylbut-2-enoic acid
SMILESCC(=CC(=O)O)Cn1ncc(N(C)C)cc1=O
InChIInChI=1S/C11H15N3O3/c1-8(4-11(16)17)7-14-10(15)5-9(6-12-14)13(2)3/h4-6H,7H2,1-3H3,(H,16,17)
InChIKeyZVCZXQMCTNAAFR-UHFFFAOYSA-N
MW237.26 g/mol
LogP0.34
Rot. Bonds4

About 4-[4-(dimethylamino)-6-oxopyridazin-1-yl]-3-methylbut-2-enoic acid

4-[4-(dimethylamino)-6-oxopyridazin-1-yl]-3-methylbut-2-enoic acid (PubChem CID 104920873) has the molecular formula C11H15N3O3 and a molecular weight of 237.26 g/mol. Its IUPAC name is 4-[4-(dimethylamino)-6-oxopyridazin-1-yl]-3-methylbut-2-enoic acid.

Molecular Properties

Compound Name4-[4-(dimethylamino)-6-oxopyridazin-1-yl]-3-methylbut-2-enoic acid
PubChem CID104920873
Molecular FormulaC11H15N3O3
Molecular Weight237.26 g/mol
Exact Mass237.11
IUPAC Name4-[4-(dimethylamino)-6-oxopyridazin-1-yl]-3-methylbut-2-enoic acid
SMILESCC(=CC(=O)O)Cn1ncc(N(C)C)cc1=O
InChIInChI=1S/C11H15N3O3/c1-8(4-11(16)17)7-14-10(15)5-9(6-12-14)13(2)3/h4-6H,7H2,1-3H3,(H,16,17)
InChIKeyZVCZXQMCTNAAFR-UHFFFAOYSA-N
XLogP0.34
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.26
LogP ≤ 50.34
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-oxopyridazin-1-yl)but-2-enoic acid
CID 76975077
6-Oxo-1-propylpyridazine-4-carboxylic acid
CID 84658338
3-Methyl-4-(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)but-2-enoic acid
CID 104920868
4-[4-(Dimethylamino)-6-oxopyridazin-1-yl]-2-ethylbut-2-enoic acid
CID 104920872
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-methylpiperazin-1-yl)-6-oxopyridazin-1-yl]but-2-enoic acid
CID 104920888
4-[4-[2-Methoxyethyl(methyl)amino]-6-oxopyridazin-1-yl]-3-methylbut-2-enoic acid
CID 104920890
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
3-Methyl-4-(4-methyl-6-oxopyridazin-1-yl)but-2-enoic acid
CID 106548376

Frequently Asked Questions

What is the IUPAC name of 4-[4-(dimethylamino)-6-oxopyridazin-1-yl]-3-methylbut-2-enoic acid?
The IUPAC name of 4-[4-(dimethylamino)-6-oxopyridazin-1-yl]-3-methylbut-2-enoic acid (CID 104920873) is 4-[4-(dimethylamino)-6-oxopyridazin-1-yl]-3-methylbut-2-enoic acid.
What is the SMILES notation for 4-[4-(dimethylamino)-6-oxopyridazin-1-yl]-3-methylbut-2-enoic acid?
The canonical SMILES for 4-[4-(dimethylamino)-6-oxopyridazin-1-yl]-3-methylbut-2-enoic acid is CC(=CC(=O)O)Cn1ncc(N(C)C)cc1=O.
What is the InChIKey of 4-[4-(dimethylamino)-6-oxopyridazin-1-yl]-3-methylbut-2-enoic acid?
The InChIKey is ZVCZXQMCTNAAFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O3/c1-8(4-11(16)17)7-14-10(15)5-9(6-12-14)13(2)3/h4-6H,7H2,1-3H3,(H,16,17).
What are the key properties of 4-[4-(dimethylamino)-6-oxopyridazin-1-yl]-3-methylbut-2-enoic acid?
4-[4-(dimethylamino)-6-oxopyridazin-1-yl]-3-methylbut-2-enoic acid has a molecular weight of 237.26 g/mol, XLogP of 0.34, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(dimethylamino)-6-oxopyridazin-1-yl]-3-methylbut-2-enoic acid is sourced from PubChem (CID 104920873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).