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

C13H17N3O4 — CID 104920883

IUPAC2-methyl-4-(4-morpholin-4-yl-6-oxopyridazin-1-yl)but-2-enoic acid
SMILESCC(=CCn1ncc(N2CCOCC2)cc1=O)C(=O)O
InChIInChI=1S/C13H17N3O4/c1-10(13(18)19)2-3-16-12(17)8-11(9-14-16)15-4-6-20-7-5-15/h2,8-9H,3-7H2,1H3,(H,18,19)
InChIKeyWETBXRZXXZHXTQ-UHFFFAOYSA-N
MW279.30 g/mol
LogP0.11
Rot. Bonds4

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

2-methyl-4-(4-morpholin-4-yl-6-oxopyridazin-1-yl)but-2-enoic acid (PubChem CID 104920883) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is 2-methyl-4-(4-morpholin-4-yl-6-oxopyridazin-1-yl)but-2-enoic acid.

Molecular Properties

Compound Name2-methyl-4-(4-morpholin-4-yl-6-oxopyridazin-1-yl)but-2-enoic acid
PubChem CID104920883
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Name2-methyl-4-(4-morpholin-4-yl-6-oxopyridazin-1-yl)but-2-enoic acid
SMILESCC(=CCn1ncc(N2CCOCC2)cc1=O)C(=O)O
InChIInChI=1S/C13H17N3O4/c1-10(13(18)19)2-3-16-12(17)8-11(9-14-16)15-4-6-20-7-5-15/h2,8-9H,3-7H2,1H3,(H,18,19)
InChIKeyWETBXRZXXZHXTQ-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'}

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Related Compounds

2-(3-Methylbut-2-enyl)-5-morpholin-4-ylpyridazin-3-one
CID 72849993
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
3-Methyl-4-(4-morpholin-4-yl-6-oxopyridazin-1-yl)but-2-enoic acid
CID 104920878
Methyl 2-methyl-4-(4-morpholin-4-yl-6-oxopyridazin-1-yl)but-2-enoate
CID 104920882
2-Methyl-4-(6-oxo-4-piperidin-1-ylpyridazin-1-yl)but-2-enoic acid
CID 104920887
2-Ethyl-4-[4-[2-methoxyethyl(methyl)amino]-6-oxopyridazin-1-yl]but-2-enoic acid
CID 104920889
4-[4-[2-Methoxyethyl(methyl)amino]-6-oxopyridazin-1-yl]-3-methylbut-2-enoic acid
CID 104920890
Methyl 3-(4-morpholin-4-yl-6-oxopyridazin-1-yl)propanoate
CID 113579323
(Z)-4-[4-(dimethylamino)-6-oxopyridazin-1-yl]-2-methylbut-2-enoic acid
CID 114393868

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(4-morpholin-4-yl-6-oxopyridazin-1-yl)but-2-enoic acid?
The IUPAC name of 2-methyl-4-(4-morpholin-4-yl-6-oxopyridazin-1-yl)but-2-enoic acid (CID 104920883) is 2-methyl-4-(4-morpholin-4-yl-6-oxopyridazin-1-yl)but-2-enoic acid.
What is the SMILES notation for 2-methyl-4-(4-morpholin-4-yl-6-oxopyridazin-1-yl)but-2-enoic acid?
The canonical SMILES for 2-methyl-4-(4-morpholin-4-yl-6-oxopyridazin-1-yl)but-2-enoic acid is CC(=CCn1ncc(N2CCOCC2)cc1=O)C(=O)O.
What is the InChIKey of 2-methyl-4-(4-morpholin-4-yl-6-oxopyridazin-1-yl)but-2-enoic acid?
The InChIKey is WETBXRZXXZHXTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4/c1-10(13(18)19)2-3-16-12(17)8-11(9-14-16)15-4-6-20-7-5-15/h2,8-9H,3-7H2,1H3,(H,18,19).
What are the key properties of 2-methyl-4-(4-morpholin-4-yl-6-oxopyridazin-1-yl)but-2-enoic acid?
2-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 2-methyl-4-(4-morpholin-4-yl-6-oxopyridazin-1-yl)but-2-enoic acid is sourced from PubChem (CID 104920883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).