ethyl 1-benzyl-2-methyl-3,5-dioxo-4-prop-2-enylpyrazolidine-4-carboxylate

C17H20N2O4 — CID 102589141

IUPACethyl 1-benzyl-2-methyl-3,5-dioxo-4-prop-2-enylpyrazolidine-4-carboxylate
SMILESC=CCC1(C(=O)OCC)C(=O)N(C)N(Cc2ccccc2)C1=O
InChIInChI=1S/C17H20N2O4/c1-4-11-17(16(22)23-5-2)14(20)18(3)19(15(17)21)12-13-9-7-6-8-10-13/h4,6-10H,1,5,11-12H2,2-3H3
InChIKeyODDONUVBOVFPLU-UHFFFAOYSA-N
MW316.36 g/mol
LogP1.53
Rot. Bonds6

About ethyl 1-benzyl-2-methyl-3,5-dioxo-4-prop-2-enylpyrazolidine-4-carboxylate

ethyl 1-benzyl-2-methyl-3,5-dioxo-4-prop-2-enylpyrazolidine-4-carboxylate (PubChem CID 102589141) has the molecular formula C17H20N2O4 and a molecular weight of 316.36 g/mol. Its IUPAC name is ethyl 1-benzyl-2-methyl-3,5-dioxo-4-prop-2-enylpyrazolidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-benzyl-2-methyl-3,5-dioxo-4-prop-2-enylpyrazolidine-4-carboxylate
PubChem CID102589141
Molecular FormulaC17H20N2O4
Molecular Weight316.36 g/mol
Exact Mass316.14
IUPAC Nameethyl 1-benzyl-2-methyl-3,5-dioxo-4-prop-2-enylpyrazolidine-4-carboxylate
SMILESC=CCC1(C(=O)OCC)C(=O)N(C)N(Cc2ccccc2)C1=O
InChIInChI=1S/C17H20N2O4/c1-4-11-17(16(22)23-5-2)14(20)18(3)19(15(17)21)12-13-9-7-6-8-10-13/h4,6-10H,1,5,11-12H2,2-3H3
InChIKeyODDONUVBOVFPLU-UHFFFAOYSA-N
XLogP1.53
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_B(12)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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ethyl (2S,4S)-5-oxo-2,4-diphenyl-4-prop-2-enyl-1,3-oxazolidine-3-carboxylate
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Frequently Asked Questions

What is the IUPAC name of ethyl 1-benzyl-2-methyl-3,5-dioxo-4-prop-2-enylpyrazolidine-4-carboxylate?
The IUPAC name of ethyl 1-benzyl-2-methyl-3,5-dioxo-4-prop-2-enylpyrazolidine-4-carboxylate (CID 102589141) is ethyl 1-benzyl-2-methyl-3,5-dioxo-4-prop-2-enylpyrazolidine-4-carboxylate.
What is the SMILES notation for ethyl 1-benzyl-2-methyl-3,5-dioxo-4-prop-2-enylpyrazolidine-4-carboxylate?
The canonical SMILES for ethyl 1-benzyl-2-methyl-3,5-dioxo-4-prop-2-enylpyrazolidine-4-carboxylate is C=CCC1(C(=O)OCC)C(=O)N(C)N(Cc2ccccc2)C1=O.
What is the InChIKey of ethyl 1-benzyl-2-methyl-3,5-dioxo-4-prop-2-enylpyrazolidine-4-carboxylate?
The InChIKey is ODDONUVBOVFPLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O4/c1-4-11-17(16(22)23-5-2)14(20)18(3)19(15(17)21)12-13-9-7-6-8-10-13/h4,6-10H,1,5,11-12H2,2-3H3.
What are the key properties of ethyl 1-benzyl-2-methyl-3,5-dioxo-4-prop-2-enylpyrazolidine-4-carboxylate?
ethyl 1-benzyl-2-methyl-3,5-dioxo-4-prop-2-enylpyrazolidine-4-carboxylate has a molecular weight of 316.36 g/mol, XLogP of 1.53, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-benzyl-2-methyl-3,5-dioxo-4-prop-2-enylpyrazolidine-4-carboxylate is sourced from PubChem (CID 102589141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).