ethyl 1-(4-methoxyphenyl)-4,5-dioxopyrazolidine-3-carboxylate

C13H14N2O5 — CID 86584642

IUPACethyl 1-(4-methoxyphenyl)-4,5-dioxopyrazolidine-3-carboxylate
SMILESCCOC(=O)C1NN(c2ccc(OC)cc2)C(=O)C1=O
InChIInChI=1S/C13H14N2O5/c1-3-20-13(18)10-11(16)12(17)15(14-10)8-4-6-9(19-2)7-5-8/h4-7,10,14H,3H2,1-2H3
InChIKeyOTUXSDUDLXTBPW-UHFFFAOYSA-N
MW278.26 g/mol
LogP0.05
Rot. Bonds4

About ethyl 1-(4-methoxyphenyl)-4,5-dioxopyrazolidine-3-carboxylate

ethyl 1-(4-methoxyphenyl)-4,5-dioxopyrazolidine-3-carboxylate (PubChem CID 86584642) has the molecular formula C13H14N2O5 and a molecular weight of 278.26 g/mol. Its IUPAC name is ethyl 1-(4-methoxyphenyl)-4,5-dioxopyrazolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-methoxyphenyl)-4,5-dioxopyrazolidine-3-carboxylate
PubChem CID86584642
Molecular FormulaC13H14N2O5
Molecular Weight278.26 g/mol
Exact Mass278.09
IUPAC Nameethyl 1-(4-methoxyphenyl)-4,5-dioxopyrazolidine-3-carboxylate
SMILESCCOC(=O)C1NN(c2ccc(OC)cc2)C(=O)C1=O
InChIInChI=1S/C13H14N2O5/c1-3-20-13(18)10-11(16)12(17)15(14-10)8-4-6-9(19-2)7-5-8/h4-7,10,14H,3H2,1-2H3
InChIKeyOTUXSDUDLXTBPW-UHFFFAOYSA-N
XLogP0.05
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.26
LogP ≤ 50.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

ethyl (2S,3R)-1-(4-methoxyphenyl)-4,5-dioxo-2-phenylpyrrolidine-3-carboxylate
CID 98085696
ethyl (2R,3S)-1-(4-methoxyphenyl)-4,5-dioxo-2-phenylpyrrolidine-3-carboxylate
CID 98085695
ethyl 4-(4-methoxyanilino)-1-(4-methoxyphenyl)-3-methyl-5-oxo-2H-pyrrole-2-carboxylate
CID 3516240
ethyl (2S,3S)-1-(4-methoxyphenyl)-4-oxo-3-propan-2-ylazetidine-2-carboxylate
CID 11162120
triethyl 1-(4-methoxyphenyl)-2,6-dimethyl-4H-pyridine-3,4,5-tricarboxylate
CID 102432516
ethyl (2S,3S)-3-[(1R)-1-hydroxyethyl]-1-(4-methoxyphenyl)-4-oxoazetidine-2-carboxylate
CID 11748384
ethyl (2S,3S)-3-butoxy-1-(4-methoxyphenyl)-4-oxoazetidine-2-carboxylate
CID 70322331
ethyl (2R,3R)-1-(4-methoxyphenyl)-3-phenylaziridine-2-carboxylate
CID 11033818
ethyl 3-(4-methoxyphenyl)-1,3-thiazolidine-2-carboxylate
CID 606585
ethyl 1-(4-methoxyphenyl)piperidine-3-carboxylate
CID 82537675
ethyl (2R,3S)-3-benzyl-1-(4-methoxyphenyl)-4-oxoazetidine-2-carboxylate
CID 135014634
ethyl 5-(4-methoxyphenyl)-2-oxo-1,3-oxazolidine-4-carboxylate
CID 139842665

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-methoxyphenyl)-4,5-dioxopyrazolidine-3-carboxylate?
The IUPAC name of ethyl 1-(4-methoxyphenyl)-4,5-dioxopyrazolidine-3-carboxylate (CID 86584642) is ethyl 1-(4-methoxyphenyl)-4,5-dioxopyrazolidine-3-carboxylate.
What is the SMILES notation for ethyl 1-(4-methoxyphenyl)-4,5-dioxopyrazolidine-3-carboxylate?
The canonical SMILES for ethyl 1-(4-methoxyphenyl)-4,5-dioxopyrazolidine-3-carboxylate is CCOC(=O)C1NN(c2ccc(OC)cc2)C(=O)C1=O.
What is the InChIKey of ethyl 1-(4-methoxyphenyl)-4,5-dioxopyrazolidine-3-carboxylate?
The InChIKey is OTUXSDUDLXTBPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O5/c1-3-20-13(18)10-11(16)12(17)15(14-10)8-4-6-9(19-2)7-5-8/h4-7,10,14H,3H2,1-2H3.
What are the key properties of ethyl 1-(4-methoxyphenyl)-4,5-dioxopyrazolidine-3-carboxylate?
ethyl 1-(4-methoxyphenyl)-4,5-dioxopyrazolidine-3-carboxylate has a molecular weight of 278.26 g/mol, XLogP of 0.05, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-methoxyphenyl)-4,5-dioxopyrazolidine-3-carboxylate is sourced from PubChem (CID 86584642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).