[3-[2-[4-(3,5-dioxopyrazol-4-yl)phenyl]propyl]-2,5-dioxopyrrolidin-1-yl] 2-methylpropanoate

C20H21N3O6 — CID 166779011

IUPAC[3-[2-[4-(3,5-dioxopyrazol-4-yl)phenyl]propyl]-2,5-dioxopyrrolidin-1-yl] 2-methylpropanoate
SMILESCC(C)C(=O)ON1C(=O)CC(CC(C)c2ccc(C3C(=O)N=NC3=O)cc2)C1=O
InChIInChI=1S/C20H21N3O6/c1-10(2)20(28)29-23-15(24)9-14(19(23)27)8-11(3)12-4-6-13(7-5-12)16-17(25)21-22-18(16)26/h4-7,10-11,14,16H,8-9H2,1-3H3
InChIKeySTNJHUKQJUXMDY-UHFFFAOYSA-N
MW399.40 g/mol
LogP2.27
Rot. Bonds6

About [3-[2-[4-(3,5-dioxopyrazol-4-yl)phenyl]propyl]-2,5-dioxopyrrolidin-1-yl] 2-methylpropanoate

[3-[2-[4-(3,5-dioxopyrazol-4-yl)phenyl]propyl]-2,5-dioxopyrrolidin-1-yl] 2-methylpropanoate (PubChem CID 166779011) has the molecular formula C20H21N3O6 and a molecular weight of 399.40 g/mol. Its IUPAC name is [3-[2-[4-(3,5-dioxopyrazol-4-yl)phenyl]propyl]-2,5-dioxopyrrolidin-1-yl] 2-methylpropanoate.

Molecular Properties

Compound Name[3-[2-[4-(3,5-dioxopyrazol-4-yl)phenyl]propyl]-2,5-dioxopyrrolidin-1-yl] 2-methylpropanoate
PubChem CID166779011
Molecular FormulaC20H21N3O6
Molecular Weight399.40 g/mol
Exact Mass399.14
IUPAC Name[3-[2-[4-(3,5-dioxopyrazol-4-yl)phenyl]propyl]-2,5-dioxopyrrolidin-1-yl] 2-methylpropanoate
SMILESCC(C)C(=O)ON1C(=O)CC(CC(C)c2ccc(C3C(=O)N=NC3=O)cc2)C1=O
InChIInChI=1S/C20H21N3O6/c1-10(2)20(28)29-23-15(24)9-14(19(23)27)8-11(3)12-4-6-13(7-5-12)16-17(25)21-22-18(16)26/h4-7,10-11,14,16H,8-9H2,1-3H3
InChIKeySTNJHUKQJUXMDY-UHFFFAOYSA-N
XLogP2.27
TPSA122.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.40
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[2-[4-(3,5-dioxopyrazol-4-yl)phenyl]propyl]-2,5-dioxopyrrolidin-1-yl] 2-methylpropanoate?
The IUPAC name of [3-[2-[4-(3,5-dioxopyrazol-4-yl)phenyl]propyl]-2,5-dioxopyrrolidin-1-yl] 2-methylpropanoate (CID 166779011) is [3-[2-[4-(3,5-dioxopyrazol-4-yl)phenyl]propyl]-2,5-dioxopyrrolidin-1-yl] 2-methylpropanoate.
What is the SMILES notation for [3-[2-[4-(3,5-dioxopyrazol-4-yl)phenyl]propyl]-2,5-dioxopyrrolidin-1-yl] 2-methylpropanoate?
The canonical SMILES for [3-[2-[4-(3,5-dioxopyrazol-4-yl)phenyl]propyl]-2,5-dioxopyrrolidin-1-yl] 2-methylpropanoate is CC(C)C(=O)ON1C(=O)CC(CC(C)c2ccc(C3C(=O)N=NC3=O)cc2)C1=O.
What is the InChIKey of [3-[2-[4-(3,5-dioxopyrazol-4-yl)phenyl]propyl]-2,5-dioxopyrrolidin-1-yl] 2-methylpropanoate?
The InChIKey is STNJHUKQJUXMDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O6/c1-10(2)20(28)29-23-15(24)9-14(19(23)27)8-11(3)12-4-6-13(7-5-12)16-17(25)21-22-18(16)26/h4-7,10-11,14,16H,8-9H2,1-3H3.
What are the key properties of [3-[2-[4-(3,5-dioxopyrazol-4-yl)phenyl]propyl]-2,5-dioxopyrrolidin-1-yl] 2-methylpropanoate?
[3-[2-[4-(3,5-dioxopyrazol-4-yl)phenyl]propyl]-2,5-dioxopyrrolidin-1-yl] 2-methylpropanoate has a molecular weight of 399.40 g/mol, XLogP of 2.27, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-[4-(3,5-dioxopyrazol-4-yl)phenyl]propyl]-2,5-dioxopyrrolidin-1-yl] 2-methylpropanoate is sourced from PubChem (CID 166779011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).