[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate

C20H20ClN3O4 — CID 2112542

IUPAC[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate
SMILESCc1nn(Cc2ccccc2)c(Cl)c1/C=C/C(=O)OCC(=O)N1CCCC1=O
InChIInChI=1S/C20H20ClN3O4/c1-14-16(20(21)24(22-14)12-15-6-3-2-4-7-15)9-10-19(27)28-13-18(26)23-11-5-8-17(23)25/h2-4,6-7,9-10H,5,8,11-13H2,1H3/b10-9+
InChIKeyALORMBMFWUPRMC-MDZDMXLPSA-N
MW401.85 g/mol
LogP2.60
Rot. Bonds6

About [2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate

[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate (PubChem CID 2112542) has the molecular formula C20H20ClN3O4 and a molecular weight of 401.85 g/mol. Its IUPAC name is [2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate
PubChem CID2112542
Molecular FormulaC20H20ClN3O4
Molecular Weight401.85 g/mol
Exact Mass401.11
IUPAC Name[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate
SMILESCc1nn(Cc2ccccc2)c(Cl)c1/C=C/C(=O)OCC(=O)N1CCCC1=O
InChIInChI=1S/C20H20ClN3O4/c1-14-16(20(21)24(22-14)12-15-6-3-2-4-7-15)9-10-19(27)28-13-18(26)23-11-5-8-17(23)25/h2-4,6-7,9-10H,5,8,11-13H2,1H3/b10-9+
InChIKeyALORMBMFWUPRMC-MDZDMXLPSA-N
XLogP2.60
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.85
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate?
The IUPAC name of [2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate (CID 2112542) is [2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate.
What is the SMILES notation for [2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate?
The canonical SMILES for [2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate is Cc1nn(Cc2ccccc2)c(Cl)c1/C=C/C(=O)OCC(=O)N1CCCC1=O.
What is the InChIKey of [2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate?
The InChIKey is ALORMBMFWUPRMC-MDZDMXLPSA-N. The full InChI is InChI=1S/C20H20ClN3O4/c1-14-16(20(21)24(22-14)12-15-6-3-2-4-7-15)9-10-19(27)28-13-18(26)23-11-5-8-17(23)25/h2-4,6-7,9-10H,5,8,11-13H2,1H3/b10-9+.
What are the key properties of [2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate?
[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate has a molecular weight of 401.85 g/mol, XLogP of 2.60, 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-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate is sourced from PubChem (CID 2112542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).