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

C12H17N3O3 — CID 104920872

IUPAC4-[4-(dimethylamino)-6-oxopyridazin-1-yl]-2-ethylbut-2-enoic acid
SMILESCCC(=CCn1ncc(N(C)C)cc1=O)C(=O)O
InChIInChI=1S/C12H17N3O3/c1-4-9(12(17)18)5-6-15-11(16)7-10(8-13-15)14(2)3/h5,7-8H,4,6H2,1-3H3,(H,17,18)
InChIKeyQRWLDQMJWOEVDS-UHFFFAOYSA-N
MW251.29 g/mol
LogP0.73
Rot. Bonds5

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

4-[4-(dimethylamino)-6-oxopyridazin-1-yl]-2-ethylbut-2-enoic acid (PubChem CID 104920872) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is 4-[4-(dimethylamino)-6-oxopyridazin-1-yl]-2-ethylbut-2-enoic acid.

Molecular Properties

Compound Name4-[4-(dimethylamino)-6-oxopyridazin-1-yl]-2-ethylbut-2-enoic acid
PubChem CID104920872
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name4-[4-(dimethylamino)-6-oxopyridazin-1-yl]-2-ethylbut-2-enoic acid
SMILESCCC(=CCn1ncc(N(C)C)cc1=O)C(=O)O
InChIInChI=1S/C12H17N3O3/c1-4-9(12(17)18)5-6-15-11(16)7-10(8-13-15)14(2)3/h5,7-8H,4,6H2,1-3H3,(H,17,18)
InChIKeyQRWLDQMJWOEVDS-UHFFFAOYSA-N
XLogP0.73
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-[4-(dimethylamino)-6-oxopyridazin-1-yl]-2-ethylbut-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-Ethyl-4-(3-methyl-6-oxopyridazin-1-yl)but-2-enoic acid
CID 77100739
2-Ethyl-4-(6-oxopyridazin-1-yl)but-2-enoic acid
CID 77102290
2-Ethyl-4-(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)but-2-enoic acid
CID 104920867
4-[4-(Dimethylamino)-6-oxopyridazin-1-yl]-3-methylbut-2-enoic acid
CID 104920873
Methyl 4-[4-(dimethylamino)-6-oxopyridazin-1-yl]-2-ethylbut-2-enoate
CID 104920875
2-Ethyl-4-(4-morpholin-4-yl-6-oxopyridazin-1-yl)but-2-enoic acid
CID 104920876
2-Ethyl-4-(6-oxo-4-piperidin-1-ylpyridazin-1-yl)but-2-enoic acid
CID 104920884
2-Ethyl-4-[4-[2-methoxyethyl(methyl)amino]-6-oxopyridazin-1-yl]but-2-enoic acid
CID 104920889
4-[4-[Ethyl(methyl)amino]-6-oxopyridazin-1-yl]-3-methylbut-2-enoic acid
CID 104920891
2-Ethyl-4-(4-methyl-6-oxopyridazin-1-yl)but-2-enoic acid
CID 106548414
2-Methyl-4-(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)but-2-enoic acid
CID 113579310
(E)-4-[4-(diethylamino)-6-oxopyridazin-1-yl]but-2-enoic acid
CID 113579344

Frequently Asked Questions

What is the IUPAC name of 4-[4-(dimethylamino)-6-oxopyridazin-1-yl]-2-ethylbut-2-enoic acid?
The IUPAC name of 4-[4-(dimethylamino)-6-oxopyridazin-1-yl]-2-ethylbut-2-enoic acid (CID 104920872) is 4-[4-(dimethylamino)-6-oxopyridazin-1-yl]-2-ethylbut-2-enoic acid.
What is the SMILES notation for 4-[4-(dimethylamino)-6-oxopyridazin-1-yl]-2-ethylbut-2-enoic acid?
The canonical SMILES for 4-[4-(dimethylamino)-6-oxopyridazin-1-yl]-2-ethylbut-2-enoic acid is CCC(=CCn1ncc(N(C)C)cc1=O)C(=O)O.
What is the InChIKey of 4-[4-(dimethylamino)-6-oxopyridazin-1-yl]-2-ethylbut-2-enoic acid?
The InChIKey is QRWLDQMJWOEVDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-4-9(12(17)18)5-6-15-11(16)7-10(8-13-15)14(2)3/h5,7-8H,4,6H2,1-3H3,(H,17,18).
What are the key properties of 4-[4-(dimethylamino)-6-oxopyridazin-1-yl]-2-ethylbut-2-enoic acid?
4-[4-(dimethylamino)-6-oxopyridazin-1-yl]-2-ethylbut-2-enoic acid has a molecular weight of 251.29 g/mol, XLogP of 0.73, 5 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]-2-ethylbut-2-enoic acid is sourced from PubChem (CID 104920872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).