ethyl 2-[(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)methyl]prop-2-enoate

C14H19N3O3 — CID 114393827

IUPACethyl 2-[(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)methyl]prop-2-enoate
SMILESC=C(Cn1ncc(N2CCCC2)cc1=O)C(=O)OCC
InChIInChI=1S/C14H19N3O3/c1-3-20-14(19)11(2)10-17-13(18)8-12(9-15-17)16-6-4-5-7-16/h8-9H,2-7,10H2,1H3
InChIKeyDVTBLIFOBVDZBK-UHFFFAOYSA-N
MW277.32 g/mol
LogP0.96
Rot. Bonds5

About ethyl 2-[(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)methyl]prop-2-enoate

ethyl 2-[(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)methyl]prop-2-enoate (PubChem CID 114393827) has the molecular formula C14H19N3O3 and a molecular weight of 277.32 g/mol. Its IUPAC name is ethyl 2-[(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)methyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-[(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)methyl]prop-2-enoate
PubChem CID114393827
Molecular FormulaC14H19N3O3
Molecular Weight277.32 g/mol
Exact Mass277.14
IUPAC Nameethyl 2-[(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)methyl]prop-2-enoate
SMILESC=C(Cn1ncc(N2CCCC2)cc1=O)C(=O)OCC
InChIInChI=1S/C14H19N3O3/c1-3-20-14(19)11(2)10-17-13(18)8-12(9-15-17)16-6-4-5-7-16/h8-9H,2-7,10H2,1H3
InChIKeyDVTBLIFOBVDZBK-UHFFFAOYSA-N
XLogP0.96
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
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 ethyl 2-[(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)methyl]prop-2-enoate?
The IUPAC name of ethyl 2-[(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)methyl]prop-2-enoate (CID 114393827) is ethyl 2-[(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)methyl]prop-2-enoate.
What is the SMILES notation for ethyl 2-[(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)methyl]prop-2-enoate?
The canonical SMILES for ethyl 2-[(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)methyl]prop-2-enoate is C=C(Cn1ncc(N2CCCC2)cc1=O)C(=O)OCC.
What is the InChIKey of ethyl 2-[(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)methyl]prop-2-enoate?
The InChIKey is DVTBLIFOBVDZBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3/c1-3-20-14(19)11(2)10-17-13(18)8-12(9-15-17)16-6-4-5-7-16/h8-9H,2-7,10H2,1H3.
What are the key properties of ethyl 2-[(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)methyl]prop-2-enoate?
ethyl 2-[(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)methyl]prop-2-enoate has a molecular weight of 277.32 g/mol, XLogP of 0.96, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)methyl]prop-2-enoate is sourced from PubChem (CID 114393827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).