1-(2,5-difluorophenyl)-3-(4-ethylpiperazin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione

C22H20F2N4O4 — CID 110542824

IUPAC1-(2,5-difluorophenyl)-3-(4-ethylpiperazin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione
SMILESCCN1CCN(C2=C(c3ccc([N+](=O)[O-])cc3)C(=O)N(c3cc(F)ccc3F)C2=O)CC1
InChIInChI=1S/C22H20F2N4O4/c1-2-25-9-11-26(12-10-25)20-19(14-3-6-16(7-4-14)28(31)32)21(29)27(22(20)30)18-13-15(23)5-8-17(18)24/h3-8,13H,2,9-12H2,1H3
InChIKeyVLUXSCWGPDAVIR-UHFFFAOYSA-N
MW442.42 g/mol
LogP2.80
Rot. Bonds5

About 1-(2,5-difluorophenyl)-3-(4-ethylpiperazin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione

1-(2,5-difluorophenyl)-3-(4-ethylpiperazin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione (PubChem CID 110542824) has the molecular formula C22H20F2N4O4 and a molecular weight of 442.42 g/mol. Its IUPAC name is 1-(2,5-difluorophenyl)-3-(4-ethylpiperazin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(2,5-difluorophenyl)-3-(4-ethylpiperazin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione
PubChem CID110542824
Molecular FormulaC22H20F2N4O4
Molecular Weight442.42 g/mol
Exact Mass442.15
IUPAC Name1-(2,5-difluorophenyl)-3-(4-ethylpiperazin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione
SMILESCCN1CCN(C2=C(c3ccc([N+](=O)[O-])cc3)C(=O)N(c3cc(F)ccc3F)C2=O)CC1
InChIInChI=1S/C22H20F2N4O4/c1-2-25-9-11-26(12-10-25)20-19(14-3-6-16(7-4-14)28(31)32)21(29)27(22(20)30)18-13-15(23)5-8-17(18)24/h3-8,13H,2,9-12H2,1H3
InChIKeyVLUXSCWGPDAVIR-UHFFFAOYSA-N
XLogP2.80
TPSA87.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.42
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

1-(2,5-difluorophenyl)-3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110542826
1-(2,5-dimethylphenyl)-3-(4-ethylpiperazin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110542264
1-(2,5-difluorophenyl)-3-(3,4-dimethoxyphenyl)-4-(4-ethylpiperazin-1-yl)pyrrole-2,5-dione
CID 110565149
1-(4-chloro-2-methylphenyl)-3-(4-ethylpiperazin-1-yl)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110545677
3-(4-chlorophenyl)-4-(4-ethylpiperazin-1-yl)-1-(2-fluorophenyl)pyrrole-2,5-dione
CID 110570511
1-(2,5-difluorophenyl)-3-(4-ethoxyphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
CID 110548112
1-(4-fluorophenyl)-3-(4-methylpiperazin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110542026
3-(4-ethylpiperazin-1-yl)-1-(2-morpholin-4-ylethyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110541866
1-(3-chlorophenyl)-3-(4-ethylpiperazin-1-yl)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110545239
1-(4-chloro-2-methylphenyl)-3-(4-chlorophenyl)-4-(4-ethylpiperazin-1-yl)pyrrole-2,5-dione
CID 110571179
1-(2,5-difluorophenyl)-3-(4-methoxyphenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110558240
1-(4-bromophenyl)-3-(4-ethylpiperazin-1-yl)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110545705

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-difluorophenyl)-3-(4-ethylpiperazin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione?
The IUPAC name of 1-(2,5-difluorophenyl)-3-(4-ethylpiperazin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione (CID 110542824) is 1-(2,5-difluorophenyl)-3-(4-ethylpiperazin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione.
What is the SMILES notation for 1-(2,5-difluorophenyl)-3-(4-ethylpiperazin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione?
The canonical SMILES for 1-(2,5-difluorophenyl)-3-(4-ethylpiperazin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione is CCN1CCN(C2=C(c3ccc([N+](=O)[O-])cc3)C(=O)N(c3cc(F)ccc3F)C2=O)CC1.
What is the InChIKey of 1-(2,5-difluorophenyl)-3-(4-ethylpiperazin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione?
The InChIKey is VLUXSCWGPDAVIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N4O4/c1-2-25-9-11-26(12-10-25)20-19(14-3-6-16(7-4-14)28(31)32)21(29)27(22(20)30)18-13-15(23)5-8-17(18)24/h3-8,13H,2,9-12H2,1H3.
What are the key properties of 1-(2,5-difluorophenyl)-3-(4-ethylpiperazin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione?
1-(2,5-difluorophenyl)-3-(4-ethylpiperazin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione has a molecular weight of 442.42 g/mol, XLogP of 2.80, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-difluorophenyl)-3-(4-ethylpiperazin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110542824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).