ethyl 2-[2-(3-chlorophenyl)-5-oxopyrazolidin-1-yl]acetate

C13H15ClN2O3 — CID 13012234

IUPACethyl 2-[2-(3-chlorophenyl)-5-oxopyrazolidin-1-yl]acetate
SMILESCCOC(=O)CN1C(=O)CCN1c1cccc(Cl)c1
InChIInChI=1S/C13H15ClN2O3/c1-2-19-13(18)9-16-12(17)6-7-15(16)11-5-3-4-10(14)8-11/h3-5,8H,2,6-7,9H2,1H3
InChIKeyKPISQMKTQKJHFL-UHFFFAOYSA-N
MW282.73 g/mol
LogP1.86
Rot. Bonds4

About ethyl 2-[2-(3-chlorophenyl)-5-oxopyrazolidin-1-yl]acetate

ethyl 2-[2-(3-chlorophenyl)-5-oxopyrazolidin-1-yl]acetate (PubChem CID 13012234) has the molecular formula C13H15ClN2O3 and a molecular weight of 282.73 g/mol. Its IUPAC name is ethyl 2-[2-(3-chlorophenyl)-5-oxopyrazolidin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(3-chlorophenyl)-5-oxopyrazolidin-1-yl]acetate
PubChem CID13012234
Molecular FormulaC13H15ClN2O3
Molecular Weight282.73 g/mol
Exact Mass282.08
IUPAC Nameethyl 2-[2-(3-chlorophenyl)-5-oxopyrazolidin-1-yl]acetate
SMILESCCOC(=O)CN1C(=O)CCN1c1cccc(Cl)c1
InChIInChI=1S/C13H15ClN2O3/c1-2-19-13(18)9-16-12(17)6-7-15(16)11-5-3-4-10(14)8-11/h3-5,8H,2,6-7,9H2,1H3
InChIKeyKPISQMKTQKJHFL-UHFFFAOYSA-N
XLogP1.86
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.73
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(3-chlorophenyl)-5-oxopyrazolidin-1-yl]acetate?
The IUPAC name of ethyl 2-[2-(3-chlorophenyl)-5-oxopyrazolidin-1-yl]acetate (CID 13012234) is ethyl 2-[2-(3-chlorophenyl)-5-oxopyrazolidin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[2-(3-chlorophenyl)-5-oxopyrazolidin-1-yl]acetate?
The canonical SMILES for ethyl 2-[2-(3-chlorophenyl)-5-oxopyrazolidin-1-yl]acetate is CCOC(=O)CN1C(=O)CCN1c1cccc(Cl)c1.
What is the InChIKey of ethyl 2-[2-(3-chlorophenyl)-5-oxopyrazolidin-1-yl]acetate?
The InChIKey is KPISQMKTQKJHFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O3/c1-2-19-13(18)9-16-12(17)6-7-15(16)11-5-3-4-10(14)8-11/h3-5,8H,2,6-7,9H2,1H3.
What are the key properties of ethyl 2-[2-(3-chlorophenyl)-5-oxopyrazolidin-1-yl]acetate?
ethyl 2-[2-(3-chlorophenyl)-5-oxopyrazolidin-1-yl]acetate has a molecular weight of 282.73 g/mol, XLogP of 1.86, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(3-chlorophenyl)-5-oxopyrazolidin-1-yl]acetate is sourced from PubChem (CID 13012234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).