1-(2,5-difluorophenyl)-3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-(4-nitrophenyl)pyrrole-2,5-dione

C22H20F2N4O5 — CID 110542826

IUPAC1-(2,5-difluorophenyl)-3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-(4-nitrophenyl)pyrrole-2,5-dione
SMILESO=C1C(c2ccc([N+](=O)[O-])cc2)=C(N2CCN(CCO)CC2)C(=O)N1c1cc(F)ccc1F
InChIInChI=1S/C22H20F2N4O5/c23-15-3-6-17(24)18(13-15)27-21(30)19(14-1-4-16(5-2-14)28(32)33)20(22(27)31)26-9-7-25(8-10-26)11-12-29/h1-6,13,29H,7-12H2
InChIKeyHXDGCBZEMYTIQV-UHFFFAOYSA-N
MW458.42 g/mol
LogP1.77
Rot. Bonds6

About 1-(2,5-difluorophenyl)-3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-(4-nitrophenyl)pyrrole-2,5-dione

1-(2,5-difluorophenyl)-3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-(4-nitrophenyl)pyrrole-2,5-dione (PubChem CID 110542826) has the molecular formula C22H20F2N4O5 and a molecular weight of 458.42 g/mol. Its IUPAC name is 1-(2,5-difluorophenyl)-3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-(4-nitrophenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(2,5-difluorophenyl)-3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-(4-nitrophenyl)pyrrole-2,5-dione
PubChem CID110542826
Molecular FormulaC22H20F2N4O5
Molecular Weight458.42 g/mol
Exact Mass458.14
IUPAC Name1-(2,5-difluorophenyl)-3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-(4-nitrophenyl)pyrrole-2,5-dione
SMILESO=C1C(c2ccc([N+](=O)[O-])cc2)=C(N2CCN(CCO)CC2)C(=O)N1c1cc(F)ccc1F
InChIInChI=1S/C22H20F2N4O5/c23-15-3-6-17(24)18(13-15)27-21(30)19(14-1-4-16(5-2-14)28(32)33)20(22(27)31)26-9-7-25(8-10-26)11-12-29/h1-6,13,29H,7-12H2
InChIKeyHXDGCBZEMYTIQV-UHFFFAOYSA-N
XLogP1.77
TPSA107.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.42
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 1-(2,5-difluorophenyl)-3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-(4-nitrophenyl)pyrrole-2,5-dione with MolForge

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

Launch Full Analysis

Related Compounds

1-(2,5-difluorophenyl)-3-(4-ethylpiperazin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110542824
1-[(2-fluorophenyl)methyl]-3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110541684
1-(5-chloro-2-methylphenyl)-3-(4-fluorophenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrrole-2,5-dione
CID 110544835
1-(3-chlorophenyl)-3-(4-fluorophenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrrole-2,5-dione
CID 110545241
1-(4-fluorophenyl)-3-(4-methylpiperazin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110542026
1-(2,5-difluorophenyl)-3-(4-ethoxyphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
CID 110548112
1-(2-ethoxyphenyl)-3-(4-fluorophenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrrole-2,5-dione
CID 110544708
3-(4-chlorophenyl)-1-(2,4-dimethylphenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrrole-2,5-dione
CID 110571230
1-(2,5-dimethylphenyl)-3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110573785
2-[4-(2,5-difluorophenyl)piperazin-1-yl]ethanol
CID 19837148
3-(4-fluorophenyl)-1-[(4-fluorophenyl)methyl]-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrrole-2,5-dione
CID 110544103
1-(2,5-dimethylphenyl)-3-(4-ethylpiperazin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110542264

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-difluorophenyl)-3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-(4-nitrophenyl)pyrrole-2,5-dione?
The IUPAC name of 1-(2,5-difluorophenyl)-3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-(4-nitrophenyl)pyrrole-2,5-dione (CID 110542826) is 1-(2,5-difluorophenyl)-3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-(4-nitrophenyl)pyrrole-2,5-dione.
What is the SMILES notation for 1-(2,5-difluorophenyl)-3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-(4-nitrophenyl)pyrrole-2,5-dione?
The canonical SMILES for 1-(2,5-difluorophenyl)-3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-(4-nitrophenyl)pyrrole-2,5-dione is O=C1C(c2ccc([N+](=O)[O-])cc2)=C(N2CCN(CCO)CC2)C(=O)N1c1cc(F)ccc1F.
What is the InChIKey of 1-(2,5-difluorophenyl)-3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-(4-nitrophenyl)pyrrole-2,5-dione?
The InChIKey is HXDGCBZEMYTIQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N4O5/c23-15-3-6-17(24)18(13-15)27-21(30)19(14-1-4-16(5-2-14)28(32)33)20(22(27)31)26-9-7-25(8-10-26)11-12-29/h1-6,13,29H,7-12H2.
What are the key properties of 1-(2,5-difluorophenyl)-3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-(4-nitrophenyl)pyrrole-2,5-dione?
1-(2,5-difluorophenyl)-3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-(4-nitrophenyl)pyrrole-2,5-dione has a molecular weight of 458.42 g/mol, XLogP of 1.77, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-difluorophenyl)-3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-(4-nitrophenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110542826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).