ethyl 5-oxo-2-pyridin-2-ylpyrazolidine-3-carboxylate

C11H13N3O3 — CID 22280353

IUPACethyl 5-oxo-2-pyridin-2-ylpyrazolidine-3-carboxylate
SMILESCCOC(=O)C1CC(=O)NN1c1ccccn1
InChIInChI=1S/C11H13N3O3/c1-2-17-11(16)8-7-10(15)13-14(8)9-5-3-4-6-12-9/h3-6,8H,2,7H2,1H3,(H,13,15)
InChIKeyPLICBBFGNZCJAQ-UHFFFAOYSA-N
MW235.24 g/mol
LogP0.25
Rot. Bonds3

About ethyl 5-oxo-2-pyridin-2-ylpyrazolidine-3-carboxylate

ethyl 5-oxo-2-pyridin-2-ylpyrazolidine-3-carboxylate (PubChem CID 22280353) has the molecular formula C11H13N3O3 and a molecular weight of 235.24 g/mol. Its IUPAC name is ethyl 5-oxo-2-pyridin-2-ylpyrazolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-oxo-2-pyridin-2-ylpyrazolidine-3-carboxylate
PubChem CID22280353
Molecular FormulaC11H13N3O3
Molecular Weight235.24 g/mol
Exact Mass235.10
IUPAC Nameethyl 5-oxo-2-pyridin-2-ylpyrazolidine-3-carboxylate
SMILESCCOC(=O)C1CC(=O)NN1c1ccccn1
InChIInChI=1S/C11H13N3O3/c1-2-17-11(16)8-7-10(15)13-14(8)9-5-3-4-6-12-9/h3-6,8H,2,7H2,1H3,(H,13,15)
InChIKeyPLICBBFGNZCJAQ-UHFFFAOYSA-N
XLogP0.25
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-oxo-2-pyridin-2-ylpyrazolidine-3-carboxylate?
The IUPAC name of ethyl 5-oxo-2-pyridin-2-ylpyrazolidine-3-carboxylate (CID 22280353) is ethyl 5-oxo-2-pyridin-2-ylpyrazolidine-3-carboxylate.
What is the SMILES notation for ethyl 5-oxo-2-pyridin-2-ylpyrazolidine-3-carboxylate?
The canonical SMILES for ethyl 5-oxo-2-pyridin-2-ylpyrazolidine-3-carboxylate is CCOC(=O)C1CC(=O)NN1c1ccccn1.
What is the InChIKey of ethyl 5-oxo-2-pyridin-2-ylpyrazolidine-3-carboxylate?
The InChIKey is PLICBBFGNZCJAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O3/c1-2-17-11(16)8-7-10(15)13-14(8)9-5-3-4-6-12-9/h3-6,8H,2,7H2,1H3,(H,13,15).
What are the key properties of ethyl 5-oxo-2-pyridin-2-ylpyrazolidine-3-carboxylate?
ethyl 5-oxo-2-pyridin-2-ylpyrazolidine-3-carboxylate has a molecular weight of 235.24 g/mol, XLogP of 0.25, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-oxo-2-pyridin-2-ylpyrazolidine-3-carboxylate is sourced from PubChem (CID 22280353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).