4-[3-(2,4-dichlorophenyl)-4-(4-methylpiperazin-1-yl)-2,5-dioxopyrrol-1-yl]benzonitrile

C22H18Cl2N4O2 — CID 110568914

IUPAC4-[3-(2,4-dichlorophenyl)-4-(4-methylpiperazin-1-yl)-2,5-dioxopyrrol-1-yl]benzonitrile
SMILESCN1CCN(C2=C(c3ccc(Cl)cc3Cl)C(=O)N(c3ccc(C#N)cc3)C2=O)CC1
InChIInChI=1S/C22H18Cl2N4O2/c1-26-8-10-27(11-9-26)20-19(17-7-4-15(23)12-18(17)24)21(29)28(22(20)30)16-5-2-14(13-25)3-6-16/h2-7,12H,8-11H2,1H3
InChIKeyJXQUWHPUQTZOCY-UHFFFAOYSA-N
MW441.32 g/mol
LogP3.40
Rot. Bonds3

About 4-[3-(2,4-dichlorophenyl)-4-(4-methylpiperazin-1-yl)-2,5-dioxopyrrol-1-yl]benzonitrile

4-[3-(2,4-dichlorophenyl)-4-(4-methylpiperazin-1-yl)-2,5-dioxopyrrol-1-yl]benzonitrile (PubChem CID 110568914) has the molecular formula C22H18Cl2N4O2 and a molecular weight of 441.32 g/mol. Its IUPAC name is 4-[3-(2,4-dichlorophenyl)-4-(4-methylpiperazin-1-yl)-2,5-dioxopyrrol-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[3-(2,4-dichlorophenyl)-4-(4-methylpiperazin-1-yl)-2,5-dioxopyrrol-1-yl]benzonitrile
PubChem CID110568914
Molecular FormulaC22H18Cl2N4O2
Molecular Weight441.32 g/mol
Exact Mass440.08
IUPAC Name4-[3-(2,4-dichlorophenyl)-4-(4-methylpiperazin-1-yl)-2,5-dioxopyrrol-1-yl]benzonitrile
SMILESCN1CCN(C2=C(c3ccc(Cl)cc3Cl)C(=O)N(c3ccc(C#N)cc3)C2=O)CC1
InChIInChI=1S/C22H18Cl2N4O2/c1-26-8-10-27(11-9-26)20-19(17-7-4-15(23)12-18(17)24)21(29)28(22(20)30)16-5-2-14(13-25)3-6-16/h2-7,12H,8-11H2,1H3
InChIKeyJXQUWHPUQTZOCY-UHFFFAOYSA-N
XLogP3.40
TPSA67.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.32
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-(2,4-dichlorophenyl)-1-(4-methylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
CID 110568862
3-(2,4-dichlorophenyl)-4-(4-ethylpiperazin-1-yl)-1-phenylpyrrole-2,5-dione
CID 110568790
3-(2,4-dichlorophenyl)-1-(2-methoxyphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
CID 110568882
1-(4-chlorophenyl)-3-(4-methylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
CID 110573947
3-(2,4-dichlorophenyl)-1-(3,4-dimethylphenyl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 110568715
3-(2,4-dimethylphenyl)-1-(4-methylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
CID 110580127
1-(3-chloro-4-fluorophenyl)-3-(4-chlorophenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
CID 110570782
3-(2,4-dichlorophenyl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-1-phenylpyrrole-2,5-dione
CID 110568787
3-(2,4-dichlorophenyl)-1-methyl-4-(4-phenylpiperazin-1-yl)pyrrole-2,5-dione
CID 110568220
4-(2,5-dioxo-3-phenyl-4-piperidin-1-ylpyrrol-1-yl)benzonitrile
CID 110561903
3-(4-chlorophenyl)-1-(4-ethylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
CID 110570639
3-(4-chlorophenyl)-1-[4-(dimethylamino)phenyl]-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
CID 110569121

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2,4-dichlorophenyl)-4-(4-methylpiperazin-1-yl)-2,5-dioxopyrrol-1-yl]benzonitrile?
The IUPAC name of 4-[3-(2,4-dichlorophenyl)-4-(4-methylpiperazin-1-yl)-2,5-dioxopyrrol-1-yl]benzonitrile (CID 110568914) is 4-[3-(2,4-dichlorophenyl)-4-(4-methylpiperazin-1-yl)-2,5-dioxopyrrol-1-yl]benzonitrile.
What is the SMILES notation for 4-[3-(2,4-dichlorophenyl)-4-(4-methylpiperazin-1-yl)-2,5-dioxopyrrol-1-yl]benzonitrile?
The canonical SMILES for 4-[3-(2,4-dichlorophenyl)-4-(4-methylpiperazin-1-yl)-2,5-dioxopyrrol-1-yl]benzonitrile is CN1CCN(C2=C(c3ccc(Cl)cc3Cl)C(=O)N(c3ccc(C#N)cc3)C2=O)CC1.
What is the InChIKey of 4-[3-(2,4-dichlorophenyl)-4-(4-methylpiperazin-1-yl)-2,5-dioxopyrrol-1-yl]benzonitrile?
The InChIKey is JXQUWHPUQTZOCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl2N4O2/c1-26-8-10-27(11-9-26)20-19(17-7-4-15(23)12-18(17)24)21(29)28(22(20)30)16-5-2-14(13-25)3-6-16/h2-7,12H,8-11H2,1H3.
What are the key properties of 4-[3-(2,4-dichlorophenyl)-4-(4-methylpiperazin-1-yl)-2,5-dioxopyrrol-1-yl]benzonitrile?
4-[3-(2,4-dichlorophenyl)-4-(4-methylpiperazin-1-yl)-2,5-dioxopyrrol-1-yl]benzonitrile has a molecular weight of 441.32 g/mol, XLogP of 3.40, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2,4-dichlorophenyl)-4-(4-methylpiperazin-1-yl)-2,5-dioxopyrrol-1-yl]benzonitrile is sourced from PubChem (CID 110568914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).