[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] (E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate

C24H20FN3O4 — CID 6219616

IUPAC[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] (E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
SMILESO=C(/C=C/c1cn(-c2ccccc2)nc1-c1ccc(F)cc1)OCC(=O)N1CCCC1=O
InChIInChI=1S/C24H20FN3O4/c25-19-11-8-17(9-12-19)24-18(15-28(26-24)20-5-2-1-3-6-20)10-13-23(31)32-16-22(30)27-14-4-7-21(27)29/h1-3,5-6,8-13,15H,4,7,14,16H2/b13-10+
InChIKeyWVZUARSAMDZPOH-JLHYYAGUSA-N
MW433.44 g/mol
LogP3.38
Rot. Bonds6

About [2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] (E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate

[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] (E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate (PubChem CID 6219616) has the molecular formula C24H20FN3O4 and a molecular weight of 433.44 g/mol. Its IUPAC name is [2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] (E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] (E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
PubChem CID6219616
Molecular FormulaC24H20FN3O4
Molecular Weight433.44 g/mol
Exact Mass433.14
IUPAC Name[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] (E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
SMILESO=C(/C=C/c1cn(-c2ccccc2)nc1-c1ccc(F)cc1)OCC(=O)N1CCCC1=O
InChIInChI=1S/C24H20FN3O4/c25-19-11-8-17(9-12-19)24-18(15-28(26-24)20-5-2-1-3-6-20)10-13-23(31)32-16-22(30)27-14-4-7-21(27)29/h1-3,5-6,8-13,15H,4,7,14,16H2/b13-10+
InChIKeyWVZUARSAMDZPOH-JLHYYAGUSA-N
XLogP3.38
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.44
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] (E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate?
The IUPAC name of [2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] (E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate (CID 6219616) is [2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] (E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate.
What is the SMILES notation for [2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] (E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate?
The canonical SMILES for [2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] (E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate is O=C(/C=C/c1cn(-c2ccccc2)nc1-c1ccc(F)cc1)OCC(=O)N1CCCC1=O.
What is the InChIKey of [2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] (E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate?
The InChIKey is WVZUARSAMDZPOH-JLHYYAGUSA-N. The full InChI is InChI=1S/C24H20FN3O4/c25-19-11-8-17(9-12-19)24-18(15-28(26-24)20-5-2-1-3-6-20)10-13-23(31)32-16-22(30)27-14-4-7-21(27)29/h1-3,5-6,8-13,15H,4,7,14,16H2/b13-10+.
What are the key properties of [2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] (E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate?
[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] (E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate has a molecular weight of 433.44 g/mol, XLogP of 3.38, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] (E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate is sourced from PubChem (CID 6219616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).