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

C21H19ClN4O5 — CID 16654753

IUPAC3-chloro-4-[4-(3-methoxyphenyl)piperazin-1-yl]-1-(4-nitrophenyl)pyrrole-2,5-dione
SMILESCOc1cccc(N2CCN(C3=C(Cl)C(=O)N(c4ccc([N+](=O)[O-])cc4)C3=O)CC2)c1
InChIInChI=1S/C21H19ClN4O5/c1-31-17-4-2-3-16(13-17)23-9-11-24(12-10-23)19-18(22)20(27)25(21(19)28)14-5-7-15(8-6-14)26(29)30/h2-8,13H,9-12H2,1H3
InChIKeySNCCOGPAZNFDAM-UHFFFAOYSA-N
MW442.86 g/mol
LogP2.75
Rot. Bonds5

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

3-chloro-4-[4-(3-methoxyphenyl)piperazin-1-yl]-1-(4-nitrophenyl)pyrrole-2,5-dione (PubChem CID 16654753) has the molecular formula C21H19ClN4O5 and a molecular weight of 442.86 g/mol. Its IUPAC name is 3-chloro-4-[4-(3-methoxyphenyl)piperazin-1-yl]-1-(4-nitrophenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-chloro-4-[4-(3-methoxyphenyl)piperazin-1-yl]-1-(4-nitrophenyl)pyrrole-2,5-dione
PubChem CID16654753
Molecular FormulaC21H19ClN4O5
Molecular Weight442.86 g/mol
Exact Mass442.10
IUPAC Name3-chloro-4-[4-(3-methoxyphenyl)piperazin-1-yl]-1-(4-nitrophenyl)pyrrole-2,5-dione
SMILESCOc1cccc(N2CCN(C3=C(Cl)C(=O)N(c4ccc([N+](=O)[O-])cc4)C3=O)CC2)c1
InChIInChI=1S/C21H19ClN4O5/c1-31-17-4-2-3-16(13-17)23-9-11-24(12-10-23)19-18(22)20(27)25(21(19)28)14-5-7-15(8-6-14)26(29)30/h2-8,13H,9-12H2,1H3
InChIKeySNCCOGPAZNFDAM-UHFFFAOYSA-N
XLogP2.75
TPSA96.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.86
LogP ≤ 52.75
H-Bond Donors ≤ 50
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'}

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Related Compounds

1-(3-methoxyphenyl)-4-(4-nitrophenyl)sulfonylpiperazine
CID 7765612
3,4-dichloro-1-(4-nitrophenyl)pyrrole-2,5-dione
CID 7109767
1-[4-(3-methoxyphenyl)piperazin-1-yl]-2-(4-nitrophenyl)ethanone
CID 9372643
5-methoxy-2-(4-nitrophenyl)isoindole-1,3-dione
CID 68976074
1-(3-methoxyphenyl)-4-[(3-nitrophenyl)methyl]piperazine
CID 782292
1-[(2-methoxy-5-nitrophenyl)methyl]-4-(3-methoxyphenyl)piperazine
CID 38124721
3-chloro-1-(3,4-dichlorophenyl)-4-[4-(3,4-dichlorophenyl)piperazin-1-yl]pyrrole-2,5-dione
CID 16654676
3-methoxybenzoic acid;(3-methoxyphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 17368444
(1R,2R,6R,7R)-4-[4-[4-(3-methoxyphenyl)piperazin-1-yl]-3-nitrophenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98612874
N-[(3R)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-4-(4-nitrophenyl)piperazine-1-carboxamide
CID 41106579
3-chloro-1-phenyl-4-piperidin-1-ylpyrrole-2,5-dione
CID 779239
1-[(3-methoxyphenyl)methyl]-4-[(4-nitrophenyl)methyl]piperazine
CID 737879

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[4-(3-methoxyphenyl)piperazin-1-yl]-1-(4-nitrophenyl)pyrrole-2,5-dione?
The IUPAC name of 3-chloro-4-[4-(3-methoxyphenyl)piperazin-1-yl]-1-(4-nitrophenyl)pyrrole-2,5-dione (CID 16654753) is 3-chloro-4-[4-(3-methoxyphenyl)piperazin-1-yl]-1-(4-nitrophenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-chloro-4-[4-(3-methoxyphenyl)piperazin-1-yl]-1-(4-nitrophenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-chloro-4-[4-(3-methoxyphenyl)piperazin-1-yl]-1-(4-nitrophenyl)pyrrole-2,5-dione is COc1cccc(N2CCN(C3=C(Cl)C(=O)N(c4ccc([N+](=O)[O-])cc4)C3=O)CC2)c1.
What is the InChIKey of 3-chloro-4-[4-(3-methoxyphenyl)piperazin-1-yl]-1-(4-nitrophenyl)pyrrole-2,5-dione?
The InChIKey is SNCCOGPAZNFDAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4O5/c1-31-17-4-2-3-16(13-17)23-9-11-24(12-10-23)19-18(22)20(27)25(21(19)28)14-5-7-15(8-6-14)26(29)30/h2-8,13H,9-12H2,1H3.
What are the key properties of 3-chloro-4-[4-(3-methoxyphenyl)piperazin-1-yl]-1-(4-nitrophenyl)pyrrole-2,5-dione?
3-chloro-4-[4-(3-methoxyphenyl)piperazin-1-yl]-1-(4-nitrophenyl)pyrrole-2,5-dione has a molecular weight of 442.86 g/mol, XLogP of 2.75, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[4-(3-methoxyphenyl)piperazin-1-yl]-1-(4-nitrophenyl)pyrrole-2,5-dione is sourced from PubChem (CID 16654753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).