1-(4-bromophenyl)-3-(4-phenylpiperazin-1-yl)pyrrole-2,5-dione

C20H18BrN3O2 — CID 5188948

IUPAC1-(4-bromophenyl)-3-(4-phenylpiperazin-1-yl)pyrrole-2,5-dione
SMILESO=C1C=C(N2CCN(c3ccccc3)CC2)C(=O)N1c1ccc(Br)cc1
InChIInChI=1S/C20H18BrN3O2/c21-15-6-8-17(9-7-15)24-19(25)14-18(20(24)26)23-12-10-22(11-13-23)16-4-2-1-3-5-16/h1-9,14H,10-13H2
InChIKeyNEKUKKIDBUUPDH-UHFFFAOYSA-N
MW412.29 g/mol
LogP3.03
Rot. Bonds3

About 1-(4-bromophenyl)-3-(4-phenylpiperazin-1-yl)pyrrole-2,5-dione

1-(4-bromophenyl)-3-(4-phenylpiperazin-1-yl)pyrrole-2,5-dione (PubChem CID 5188948) has the molecular formula C20H18BrN3O2 and a molecular weight of 412.29 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-(4-phenylpiperazin-1-yl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-(4-phenylpiperazin-1-yl)pyrrole-2,5-dione
PubChem CID5188948
Molecular FormulaC20H18BrN3O2
Molecular Weight412.29 g/mol
Exact Mass411.06
IUPAC Name1-(4-bromophenyl)-3-(4-phenylpiperazin-1-yl)pyrrole-2,5-dione
SMILESO=C1C=C(N2CCN(c3ccccc3)CC2)C(=O)N1c1ccc(Br)cc1
InChIInChI=1S/C20H18BrN3O2/c21-15-6-8-17(9-7-15)24-19(25)14-18(20(24)26)23-12-10-22(11-13-23)16-4-2-1-3-5-16/h1-9,14H,10-13H2
InChIKeyNEKUKKIDBUUPDH-UHFFFAOYSA-N
XLogP3.03
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.29
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-3-(4-phenylpiperazin-1-yl)pyrrole-2,5-dione?
The IUPAC name of 1-(4-bromophenyl)-3-(4-phenylpiperazin-1-yl)pyrrole-2,5-dione (CID 5188948) is 1-(4-bromophenyl)-3-(4-phenylpiperazin-1-yl)pyrrole-2,5-dione.
What is the SMILES notation for 1-(4-bromophenyl)-3-(4-phenylpiperazin-1-yl)pyrrole-2,5-dione?
The canonical SMILES for 1-(4-bromophenyl)-3-(4-phenylpiperazin-1-yl)pyrrole-2,5-dione is O=C1C=C(N2CCN(c3ccccc3)CC2)C(=O)N1c1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-3-(4-phenylpiperazin-1-yl)pyrrole-2,5-dione?
The InChIKey is NEKUKKIDBUUPDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrN3O2/c21-15-6-8-17(9-7-15)24-19(25)14-18(20(24)26)23-12-10-22(11-13-23)16-4-2-1-3-5-16/h1-9,14H,10-13H2.
What are the key properties of 1-(4-bromophenyl)-3-(4-phenylpiperazin-1-yl)pyrrole-2,5-dione?
1-(4-bromophenyl)-3-(4-phenylpiperazin-1-yl)pyrrole-2,5-dione has a molecular weight of 412.29 g/mol, XLogP of 3.03, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-3-(4-phenylpiperazin-1-yl)pyrrole-2,5-dione is sourced from PubChem (CID 5188948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).