methyl 2-methyl-4-(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)but-2-enoate

C14H19N3O3 — CID 104920870

IUPACmethyl 2-methyl-4-(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)but-2-enoate
SMILESCOC(=O)C(C)=CCn1ncc(N2CCCC2)cc1=O
InChIInChI=1S/C14H19N3O3/c1-11(14(19)20-2)5-8-17-13(18)9-12(10-15-17)16-6-3-4-7-16/h5,9-10H,3-4,6-8H2,1-2H3
InChIKeyFSSXVMZFPGJVFX-UHFFFAOYSA-N
MW277.32 g/mol
LogP0.96
Rot. Bonds4

About methyl 2-methyl-4-(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)but-2-enoate

methyl 2-methyl-4-(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)but-2-enoate (PubChem CID 104920870) has the molecular formula C14H19N3O3 and a molecular weight of 277.32 g/mol. Its IUPAC name is methyl 2-methyl-4-(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)but-2-enoate.

Molecular Properties

Compound Namemethyl 2-methyl-4-(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)but-2-enoate
PubChem CID104920870
Molecular FormulaC14H19N3O3
Molecular Weight277.32 g/mol
Exact Mass277.14
IUPAC Namemethyl 2-methyl-4-(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)but-2-enoate
SMILESCOC(=O)C(C)=CCn1ncc(N2CCCC2)cc1=O
InChIInChI=1S/C14H19N3O3/c1-11(14(19)20-2)5-8-17-13(18)9-12(10-15-17)16-6-3-4-7-16/h5,9-10H,3-4,6-8H2,1-2H3
InChIKeyFSSXVMZFPGJVFX-UHFFFAOYSA-N
XLogP0.96
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-4-(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)but-2-enoate?
The IUPAC name of methyl 2-methyl-4-(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)but-2-enoate (CID 104920870) is methyl 2-methyl-4-(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)but-2-enoate.
What is the SMILES notation for methyl 2-methyl-4-(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)but-2-enoate?
The canonical SMILES for methyl 2-methyl-4-(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)but-2-enoate is COC(=O)C(C)=CCn1ncc(N2CCCC2)cc1=O.
What is the InChIKey of methyl 2-methyl-4-(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)but-2-enoate?
The InChIKey is FSSXVMZFPGJVFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3/c1-11(14(19)20-2)5-8-17-13(18)9-12(10-15-17)16-6-3-4-7-16/h5,9-10H,3-4,6-8H2,1-2H3.
What are the key properties of methyl 2-methyl-4-(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)but-2-enoate?
methyl 2-methyl-4-(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)but-2-enoate has a molecular weight of 277.32 g/mol, XLogP of 0.96, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-4-(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)but-2-enoate is sourced from PubChem (CID 104920870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).