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

C24H26N4O4 — CID 110542264

IUPAC1-(2,5-dimethylphenyl)-3-(4-ethylpiperazin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione
SMILESCCN1CCN(C2=C(c3ccc([N+](=O)[O-])cc3)C(=O)N(c3cc(C)ccc3C)C2=O)CC1
InChIInChI=1S/C24H26N4O4/c1-4-25-11-13-26(14-12-25)22-21(18-7-9-19(10-8-18)28(31)32)23(29)27(24(22)30)20-15-16(2)5-6-17(20)3/h5-10,15H,4,11-14H2,1-3H3
InChIKeyYNSMEHZOWXKSPJ-UHFFFAOYSA-N
MW434.50 g/mol
LogP3.13
Rot. Bonds5

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

1-(2,5-dimethylphenyl)-3-(4-ethylpiperazin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione (PubChem CID 110542264) has the molecular formula C24H26N4O4 and a molecular weight of 434.50 g/mol. Its IUPAC name is 1-(2,5-dimethylphenyl)-3-(4-ethylpiperazin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(2,5-dimethylphenyl)-3-(4-ethylpiperazin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione
PubChem CID110542264
Molecular FormulaC24H26N4O4
Molecular Weight434.50 g/mol
Exact Mass434.20
IUPAC Name1-(2,5-dimethylphenyl)-3-(4-ethylpiperazin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione
SMILESCCN1CCN(C2=C(c3ccc([N+](=O)[O-])cc3)C(=O)N(c3cc(C)ccc3C)C2=O)CC1
InChIInChI=1S/C24H26N4O4/c1-4-25-11-13-26(14-12-25)22-21(18-7-9-19(10-8-18)28(31)32)23(29)27(24(22)30)20-15-16(2)5-6-17(20)3/h5-10,15H,4,11-14H2,1-3H3
InChIKeyYNSMEHZOWXKSPJ-UHFFFAOYSA-N
XLogP3.13
TPSA87.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.50
LogP ≤ 53.13
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-ethylpiperazin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110542824
N-[4-[1-(2,5-dimethylphenyl)-4-(4-ethylpiperazin-1-yl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide
CID 110563400
1-(2,5-dimethylphenyl)-3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110573785
1-(2-methylphenyl)-3-(4-methylpiperazin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110542730
1-(2,5-dimethylphenyl)-3-(4-methylphenyl)-4-morpholin-4-ylpyrrole-2,5-dione
CID 110573778
3-(4-ethylpiperazin-1-yl)-1-(2-methoxy-5-methylphenyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110557994
1-(2,5-dimethylphenyl)-3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110557467
1-(4-chloro-2-methylphenyl)-3-(4-chlorophenyl)-4-(4-ethylpiperazin-1-yl)pyrrole-2,5-dione
CID 110571179
1-(2,5-dimethylphenyl)-3-(4-methylphenyl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrole-2,5-dione
CID 110573783
3-(4-ethylpiperazin-1-yl)-1-(2-morpholin-4-ylethyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110541866
1-(2,5-dimethylphenyl)-3-(4-ethoxyphenyl)-4-morpholin-4-ylpyrrole-2,5-dione
CID 110547538
3-[benzyl(methyl)amino]-1-(2,5-dimethylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110542267

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylphenyl)-3-(4-ethylpiperazin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione?
The IUPAC name of 1-(2,5-dimethylphenyl)-3-(4-ethylpiperazin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione (CID 110542264) is 1-(2,5-dimethylphenyl)-3-(4-ethylpiperazin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione.
What is the SMILES notation for 1-(2,5-dimethylphenyl)-3-(4-ethylpiperazin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione?
The canonical SMILES for 1-(2,5-dimethylphenyl)-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(C)ccc3C)C2=O)CC1.
What is the InChIKey of 1-(2,5-dimethylphenyl)-3-(4-ethylpiperazin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione?
The InChIKey is YNSMEHZOWXKSPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O4/c1-4-25-11-13-26(14-12-25)22-21(18-7-9-19(10-8-18)28(31)32)23(29)27(24(22)30)20-15-16(2)5-6-17(20)3/h5-10,15H,4,11-14H2,1-3H3.
What are the key properties of 1-(2,5-dimethylphenyl)-3-(4-ethylpiperazin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione?
1-(2,5-dimethylphenyl)-3-(4-ethylpiperazin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione has a molecular weight of 434.50 g/mol, XLogP of 3.13, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylphenyl)-3-(4-ethylpiperazin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110542264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).