1-(4-fluorophenyl)-3-(4-methylpiperazin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione

C21H19FN4O4 — CID 110542026

IUPAC1-(4-fluorophenyl)-3-(4-methylpiperazin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione
SMILESCN1CCN(C2=C(c3ccc([N+](=O)[O-])cc3)C(=O)N(c3ccc(F)cc3)C2=O)CC1
InChIInChI=1S/C21H19FN4O4/c1-23-10-12-24(13-11-23)19-18(14-2-6-17(7-3-14)26(29)30)20(27)25(21(19)28)16-8-4-15(22)5-9-16/h2-9H,10-13H2,1H3
InChIKeySABXQKJXHHWIPW-UHFFFAOYSA-N
MW410.41 g/mol
LogP2.27
Rot. Bonds4

About 1-(4-fluorophenyl)-3-(4-methylpiperazin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione

1-(4-fluorophenyl)-3-(4-methylpiperazin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione (PubChem CID 110542026) has the molecular formula C21H19FN4O4 and a molecular weight of 410.41 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-(4-methylpiperazin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-(4-methylpiperazin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione
PubChem CID110542026
Molecular FormulaC21H19FN4O4
Molecular Weight410.41 g/mol
Exact Mass410.14
IUPAC Name1-(4-fluorophenyl)-3-(4-methylpiperazin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione
SMILESCN1CCN(C2=C(c3ccc([N+](=O)[O-])cc3)C(=O)N(c3ccc(F)cc3)C2=O)CC1
InChIInChI=1S/C21H19FN4O4/c1-23-10-12-24(13-11-23)19-18(14-2-6-17(7-3-14)26(29)30)20(27)25(21(19)28)16-8-4-15(22)5-9-16/h2-9H,10-13H2,1H3
InChIKeySABXQKJXHHWIPW-UHFFFAOYSA-N
XLogP2.27
TPSA87.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.41
LogP ≤ 52.27
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-(4-tert-butylphenyl)-3-(4-fluorophenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
CID 110545285
1-[2-(4-fluorophenyl)ethyl]-3-(4-methylpiperazin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110540904
1-(2-methylphenyl)-3-(4-methylpiperazin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110542730
3-(2,3-dihydroindol-1-yl)-1-(4-fluorophenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110542035
3-(4-fluorophenyl)-4-(4-methylpiperazin-1-yl)-1-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110545402
1,3-bis(4-fluorophenyl)-4-(4-phenylpiperazin-1-yl)pyrrole-2,5-dione
CID 110544646
1-cycloheptyl-3-(4-methylpiperazin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110541523
4-[3-(4-methylpiperidin-1-yl)-4-(4-nitrophenyl)-2,5-dioxopyrrol-1-yl]benzonitrile
CID 110542694
1-(2,5-difluorophenyl)-3-(4-ethylpiperazin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110542824
1-(4-chlorophenyl)-3-(4-methylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
CID 110573947
1-(3-chloro-4-fluorophenyl)-3-(4-methylpiperidin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110542313
1-(4-tert-butylphenyl)-3-(4-methylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
CID 110574028

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3-(4-methylpiperazin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione?
The IUPAC name of 1-(4-fluorophenyl)-3-(4-methylpiperazin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione (CID 110542026) is 1-(4-fluorophenyl)-3-(4-methylpiperazin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione.
What is the SMILES notation for 1-(4-fluorophenyl)-3-(4-methylpiperazin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione?
The canonical SMILES for 1-(4-fluorophenyl)-3-(4-methylpiperazin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione is CN1CCN(C2=C(c3ccc([N+](=O)[O-])cc3)C(=O)N(c3ccc(F)cc3)C2=O)CC1.
What is the InChIKey of 1-(4-fluorophenyl)-3-(4-methylpiperazin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione?
The InChIKey is SABXQKJXHHWIPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4O4/c1-23-10-12-24(13-11-23)19-18(14-2-6-17(7-3-14)26(29)30)20(27)25(21(19)28)16-8-4-15(22)5-9-16/h2-9H,10-13H2,1H3.
What are the key properties of 1-(4-fluorophenyl)-3-(4-methylpiperazin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione?
1-(4-fluorophenyl)-3-(4-methylpiperazin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione has a molecular weight of 410.41 g/mol, XLogP of 2.27, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-(4-methylpiperazin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110542026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).