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

C14H19N3O3 — CID 114393808

IUPACethyl (E)-4-(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)but-2-enoate
SMILESCCOC(=O)/C=C/Cn1ncc(N2CCCC2)cc1=O
InChIInChI=1S/C14H19N3O3/c1-2-20-14(19)6-5-9-17-13(18)10-12(11-15-17)16-7-3-4-8-16/h5-6,10-11H,2-4,7-9H2,1H3/b6-5+
InChIKeyMNQZKCQFTOPRTP-AATRIKPKSA-N
MW277.32 g/mol
LogP0.96
Rot. Bonds5

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

ethyl (E)-4-(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)but-2-enoate (PubChem CID 114393808) has the molecular formula C14H19N3O3 and a molecular weight of 277.32 g/mol. Its IUPAC name is ethyl (E)-4-(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)but-2-enoate
PubChem CID114393808
Molecular FormulaC14H19N3O3
Molecular Weight277.32 g/mol
Exact Mass277.14
IUPAC Nameethyl (E)-4-(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)but-2-enoate
SMILESCCOC(=O)/C=C/Cn1ncc(N2CCCC2)cc1=O
InChIInChI=1S/C14H19N3O3/c1-2-20-14(19)6-5-9-17-13(18)10-12(11-15-17)16-7-3-4-8-16/h5-6,10-11H,2-4,7-9H2,1H3/b6-5+
InChIKeyMNQZKCQFTOPRTP-AATRIKPKSA-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 (E)-4-(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)but-2-enoate?
The IUPAC name of ethyl (E)-4-(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)but-2-enoate (CID 114393808) is ethyl (E)-4-(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)but-2-enoate.
What is the SMILES notation for ethyl (E)-4-(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)but-2-enoate?
The canonical SMILES for ethyl (E)-4-(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)but-2-enoate is CCOC(=O)/C=C/Cn1ncc(N2CCCC2)cc1=O.
What is the InChIKey of ethyl (E)-4-(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)but-2-enoate?
The InChIKey is MNQZKCQFTOPRTP-AATRIKPKSA-N. The full InChI is InChI=1S/C14H19N3O3/c1-2-20-14(19)6-5-9-17-13(18)10-12(11-15-17)16-7-3-4-8-16/h5-6,10-11H,2-4,7-9H2,1H3/b6-5+.
What are the key properties of ethyl (E)-4-(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)but-2-enoate?
ethyl (E)-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, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)but-2-enoate is sourced from PubChem (CID 114393808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).