3-methyl-4-(4-morpholin-4-yl-6-oxopyridazin-1-yl)but-2-enoic acid

C13H17N3O4 — CID 104920878

IUPAC3-methyl-4-(4-morpholin-4-yl-6-oxopyridazin-1-yl)but-2-enoic acid
SMILESCC(=CC(=O)O)Cn1ncc(N2CCOCC2)cc1=O
InChIInChI=1S/C13H17N3O4/c1-10(6-13(18)19)9-16-12(17)7-11(8-14-16)15-2-4-20-5-3-15/h6-8H,2-5,9H2,1H3,(H,18,19)
InChIKeyIURACAMRWIDCKM-UHFFFAOYSA-N
MW279.30 g/mol
LogP0.11
Rot. Bonds4

About 3-methyl-4-(4-morpholin-4-yl-6-oxopyridazin-1-yl)but-2-enoic acid

3-methyl-4-(4-morpholin-4-yl-6-oxopyridazin-1-yl)but-2-enoic acid (PubChem CID 104920878) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is 3-methyl-4-(4-morpholin-4-yl-6-oxopyridazin-1-yl)but-2-enoic acid.

Molecular Properties

Compound Name3-methyl-4-(4-morpholin-4-yl-6-oxopyridazin-1-yl)but-2-enoic acid
PubChem CID104920878
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Name3-methyl-4-(4-morpholin-4-yl-6-oxopyridazin-1-yl)but-2-enoic acid
SMILESCC(=CC(=O)O)Cn1ncc(N2CCOCC2)cc1=O
InChIInChI=1S/C13H17N3O4/c1-10(6-13(18)19)9-16-12(17)7-11(8-14-16)15-2-4-20-5-3-15/h6-8H,2-5,9H2,1H3,(H,18,19)
InChIKeyIURACAMRWIDCKM-UHFFFAOYSA-N
XLogP0.11
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 50.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-methyl-4-(4-morpholin-4-yl-6-oxopyridazin-1-yl)but-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-(3-Methylbut-2-enyl)-5-morpholin-4-ylpyridazin-3-one
CID 72849993
2-Fluoro-2-(4-morpholin-4-yl-6-oxopyridazin-1-yl)acetic acid
CID 114393892
Ethyl 2-fluoro-2-(4-morpholin-4-yl-6-oxopyridazin-1-yl)acetate
CID 114393893
2-[4-(2,2-Dimethylmorpholin-4-yl)-6-oxopyridazin-1-yl]-2-fluoroacetic acid
CID 114394130
2-(4-Morpholin-4-yl-6-oxopyridazin-1-yl)acetic acid
CID 12473882
2-(4-Morpholin-4-yl-6-oxopyridazin-1-yl)propanoic acid
CID 12473883
Ethyl 2-(4-morpholin-4-yl-6-oxopyridazin-1-yl)acetate
CID 12473884
2-Ethyl-4-(4-morpholin-4-yl-6-oxopyridazin-1-yl)but-2-enoic acid
CID 104920876
Methyl 2-methyl-4-(4-morpholin-4-yl-6-oxopyridazin-1-yl)but-2-enoate
CID 104920882
2-Methyl-4-(4-morpholin-4-yl-6-oxopyridazin-1-yl)but-2-enoic acid
CID 104920883
3-Methyl-4-(6-oxo-4-piperidin-1-ylpyridazin-1-yl)but-2-enoic acid
CID 104920885
3-Methyl-4-[4-(4-methylpiperazin-1-yl)-6-oxopyridazin-1-yl]but-2-enoic acid
CID 104920888

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(4-morpholin-4-yl-6-oxopyridazin-1-yl)but-2-enoic acid?
The IUPAC name of 3-methyl-4-(4-morpholin-4-yl-6-oxopyridazin-1-yl)but-2-enoic acid (CID 104920878) is 3-methyl-4-(4-morpholin-4-yl-6-oxopyridazin-1-yl)but-2-enoic acid.
What is the SMILES notation for 3-methyl-4-(4-morpholin-4-yl-6-oxopyridazin-1-yl)but-2-enoic acid?
The canonical SMILES for 3-methyl-4-(4-morpholin-4-yl-6-oxopyridazin-1-yl)but-2-enoic acid is CC(=CC(=O)O)Cn1ncc(N2CCOCC2)cc1=O.
What is the InChIKey of 3-methyl-4-(4-morpholin-4-yl-6-oxopyridazin-1-yl)but-2-enoic acid?
The InChIKey is IURACAMRWIDCKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4/c1-10(6-13(18)19)9-16-12(17)7-11(8-14-16)15-2-4-20-5-3-15/h6-8H,2-5,9H2,1H3,(H,18,19).
What are the key properties of 3-methyl-4-(4-morpholin-4-yl-6-oxopyridazin-1-yl)but-2-enoic acid?
3-methyl-4-(4-morpholin-4-yl-6-oxopyridazin-1-yl)but-2-enoic acid has a molecular weight of 279.30 g/mol, XLogP of 0.11, 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-morpholin-4-yl-6-oxopyridazin-1-yl)but-2-enoic acid is sourced from PubChem (CID 104920878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).