ethyl 2-(3-chloro-2-pyridinyl)-5-oxopyrazolidine-3-carboxylate

C11H12ClN3O3 — CID 22280352

IUPACethyl 2-(3-chloro-2-pyridinyl)-5-oxopyrazolidine-3-carboxylate
SMILESCCOC(=O)C1CC(=O)NN1c1ncccc1Cl
InChIInChI=1S/C11H12ClN3O3/c1-2-18-11(17)8-6-9(16)14-15(8)10-7(12)4-3-5-13-10/h3-5,8H,2,6H2,1H3,(H,14,16)
InChIKeyGWGIBEMOOVJUPI-UHFFFAOYSA-N
MW269.69 g/mol
LogP0.91
Rot. Bonds3

About ethyl 2-(3-chloro-2-pyridinyl)-5-oxopyrazolidine-3-carboxylate

ethyl 2-(3-chloro-2-pyridinyl)-5-oxopyrazolidine-3-carboxylate (PubChem CID 22280352) has the molecular formula C11H12ClN3O3 and a molecular weight of 269.69 g/mol. Its IUPAC name is ethyl 2-(3-chloro-2-pyridinyl)-5-oxopyrazolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(3-chloro-2-pyridinyl)-5-oxopyrazolidine-3-carboxylate
PubChem CID22280352
Molecular FormulaC11H12ClN3O3
Molecular Weight269.69 g/mol
Exact Mass269.06
IUPAC Nameethyl 2-(3-chloro-2-pyridinyl)-5-oxopyrazolidine-3-carboxylate
SMILESCCOC(=O)C1CC(=O)NN1c1ncccc1Cl
InChIInChI=1S/C11H12ClN3O3/c1-2-18-11(17)8-6-9(16)14-15(8)10-7(12)4-3-5-13-10/h3-5,8H,2,6H2,1H3,(H,14,16)
InChIKeyGWGIBEMOOVJUPI-UHFFFAOYSA-N
XLogP0.91
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.69
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-chloro-2-pyridinyl)-5-oxopyrazolidine-3-carboxylate?
The IUPAC name of ethyl 2-(3-chloro-2-pyridinyl)-5-oxopyrazolidine-3-carboxylate (CID 22280352) is ethyl 2-(3-chloro-2-pyridinyl)-5-oxopyrazolidine-3-carboxylate.
What is the SMILES notation for ethyl 2-(3-chloro-2-pyridinyl)-5-oxopyrazolidine-3-carboxylate?
The canonical SMILES for ethyl 2-(3-chloro-2-pyridinyl)-5-oxopyrazolidine-3-carboxylate is CCOC(=O)C1CC(=O)NN1c1ncccc1Cl.
What is the InChIKey of ethyl 2-(3-chloro-2-pyridinyl)-5-oxopyrazolidine-3-carboxylate?
The InChIKey is GWGIBEMOOVJUPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3O3/c1-2-18-11(17)8-6-9(16)14-15(8)10-7(12)4-3-5-13-10/h3-5,8H,2,6H2,1H3,(H,14,16).
What are the key properties of ethyl 2-(3-chloro-2-pyridinyl)-5-oxopyrazolidine-3-carboxylate?
ethyl 2-(3-chloro-2-pyridinyl)-5-oxopyrazolidine-3-carboxylate has a molecular weight of 269.69 g/mol, XLogP of 0.91, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-chloro-2-pyridinyl)-5-oxopyrazolidine-3-carboxylate is sourced from PubChem (CID 22280352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).