3-[4-(3-methylphenyl)piperazin-1-yl]-4-(4-nitrophenyl)-1-propan-2-ylpyrrole-2,5-dione

C24H26N4O4 — CID 110541934

IUPAC3-[4-(3-methylphenyl)piperazin-1-yl]-4-(4-nitrophenyl)-1-propan-2-ylpyrrole-2,5-dione
SMILESCc1cccc(N2CCN(C3=C(c4ccc([N+](=O)[O-])cc4)C(=O)N(C(C)C)C3=O)CC2)c1
InChIInChI=1S/C24H26N4O4/c1-16(2)27-23(29)21(18-7-9-19(10-8-18)28(31)32)22(24(27)30)26-13-11-25(12-14-26)20-6-4-5-17(3)15-20/h4-10,15-16H,11-14H2,1-3H3
InChIKeyXKOFSINRNAVLRV-UHFFFAOYSA-N
MW434.50 g/mol
LogP3.21
Rot. Bonds5

About 3-[4-(3-methylphenyl)piperazin-1-yl]-4-(4-nitrophenyl)-1-propan-2-ylpyrrole-2,5-dione

3-[4-(3-methylphenyl)piperazin-1-yl]-4-(4-nitrophenyl)-1-propan-2-ylpyrrole-2,5-dione (PubChem CID 110541934) has the molecular formula C24H26N4O4 and a molecular weight of 434.50 g/mol. Its IUPAC name is 3-[4-(3-methylphenyl)piperazin-1-yl]-4-(4-nitrophenyl)-1-propan-2-ylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-[4-(3-methylphenyl)piperazin-1-yl]-4-(4-nitrophenyl)-1-propan-2-ylpyrrole-2,5-dione
PubChem CID110541934
Molecular FormulaC24H26N4O4
Molecular Weight434.50 g/mol
Exact Mass434.20
IUPAC Name3-[4-(3-methylphenyl)piperazin-1-yl]-4-(4-nitrophenyl)-1-propan-2-ylpyrrole-2,5-dione
SMILESCc1cccc(N2CCN(C3=C(c4ccc([N+](=O)[O-])cc4)C(=O)N(C(C)C)C3=O)CC2)c1
InChIInChI=1S/C24H26N4O4/c1-16(2)27-23(29)21(18-7-9-19(10-8-18)28(31)32)22(24(27)30)26-13-11-25(12-14-26)20-6-4-5-17(3)15-20/h4-10,15-16H,11-14H2,1-3H3
InChIKeyXKOFSINRNAVLRV-UHFFFAOYSA-N
XLogP3.21
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 ≤ 53.21
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

3-(4-fluorophenyl)-4-[4-(3-methylphenyl)piperazin-1-yl]-1-propan-2-ylpyrrole-2,5-dione
CID 110544525
3-(4-nitrophenyl)-1-propan-2-yl-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110541926
3-(3,5-dimethylpiperidin-1-yl)-1-(3-methylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110542421
3-(2,3-dihydroindol-1-yl)-4-(4-nitrophenyl)-1-propan-2-ylpyrrole-2,5-dione
CID 110541948
3-(4-phenylpiperazin-1-yl)-1-propan-2-yl-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110575696
3-(4-methylphenyl)-4-[4-(3-methylphenyl)piperazin-1-yl]-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione
CID 110572573
[4-(3-methylphenyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 25398177
1-(3-methylphenyl)-3-(4-methylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
CID 110574057
1-(3-methylphenyl)-4-(5-nitro-2-pyridinyl)piperazine
CID 27306784
3-(4-chlorophenyl)-1-(3-methylphenyl)-4-(4-phenylpiperazin-1-yl)pyrrole-2,5-dione
CID 110570917
1-(2,5-dimethylphenyl)-3-(4-ethylpiperazin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110542264
1-(4-methylphenyl)-4-(4-nitrophenyl)piperazine
CID 12668784

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-methylphenyl)piperazin-1-yl]-4-(4-nitrophenyl)-1-propan-2-ylpyrrole-2,5-dione?
The IUPAC name of 3-[4-(3-methylphenyl)piperazin-1-yl]-4-(4-nitrophenyl)-1-propan-2-ylpyrrole-2,5-dione (CID 110541934) is 3-[4-(3-methylphenyl)piperazin-1-yl]-4-(4-nitrophenyl)-1-propan-2-ylpyrrole-2,5-dione.
What is the SMILES notation for 3-[4-(3-methylphenyl)piperazin-1-yl]-4-(4-nitrophenyl)-1-propan-2-ylpyrrole-2,5-dione?
The canonical SMILES for 3-[4-(3-methylphenyl)piperazin-1-yl]-4-(4-nitrophenyl)-1-propan-2-ylpyrrole-2,5-dione is Cc1cccc(N2CCN(C3=C(c4ccc([N+](=O)[O-])cc4)C(=O)N(C(C)C)C3=O)CC2)c1.
What is the InChIKey of 3-[4-(3-methylphenyl)piperazin-1-yl]-4-(4-nitrophenyl)-1-propan-2-ylpyrrole-2,5-dione?
The InChIKey is XKOFSINRNAVLRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O4/c1-16(2)27-23(29)21(18-7-9-19(10-8-18)28(31)32)22(24(27)30)26-13-11-25(12-14-26)20-6-4-5-17(3)15-20/h4-10,15-16H,11-14H2,1-3H3.
What are the key properties of 3-[4-(3-methylphenyl)piperazin-1-yl]-4-(4-nitrophenyl)-1-propan-2-ylpyrrole-2,5-dione?
3-[4-(3-methylphenyl)piperazin-1-yl]-4-(4-nitrophenyl)-1-propan-2-ylpyrrole-2,5-dione has a molecular weight of 434.50 g/mol, XLogP of 3.21, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-methylphenyl)piperazin-1-yl]-4-(4-nitrophenyl)-1-propan-2-ylpyrrole-2,5-dione is sourced from PubChem (CID 110541934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).