1-[4-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]propan-1-one

C26H28ClN3O3 — CID 3486624

IUPAC1-[4-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]propan-1-one
SMILESCCC(=O)N1CCN(C(=O)c2cc(-c3ccc(Cl)cc3)n(-c3ccc(OC)cc3)c2C)CC1
InChIInChI=1S/C26H28ClN3O3/c1-4-25(31)28-13-15-29(16-14-28)26(32)23-17-24(19-5-7-20(27)8-6-19)30(18(23)2)21-9-11-22(33-3)12-10-21/h5-12,17H,4,13-16H2,1-3H3
InChIKeyHSNHCLIEYWUBJT-UHFFFAOYSA-N
MW465.98 g/mol
LogP4.81
Rot. Bonds5

About 1-[4-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]propan-1-one

1-[4-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]propan-1-one (PubChem CID 3486624) has the molecular formula C26H28ClN3O3 and a molecular weight of 465.98 g/mol. Its IUPAC name is 1-[4-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]propan-1-one
PubChem CID3486624
Molecular FormulaC26H28ClN3O3
Molecular Weight465.98 g/mol
Exact Mass465.18
IUPAC Name1-[4-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]propan-1-one
SMILESCCC(=O)N1CCN(C(=O)c2cc(-c3ccc(Cl)cc3)n(-c3ccc(OC)cc3)c2C)CC1
InChIInChI=1S/C26H28ClN3O3/c1-4-25(31)28-13-15-29(16-14-28)26(32)23-17-24(19-5-7-20(27)8-6-19)30(18(23)2)21-9-11-22(33-3)12-10-21/h5-12,17H,4,13-16H2,1-3H3
InChIKeyHSNHCLIEYWUBJT-UHFFFAOYSA-N
XLogP4.81
TPSA54.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.98
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}

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Related Compounds

[5-(4-chlorophenyl)-1-(4-methoxyphenyl)-2-methylpyrrol-3-yl]-(4-ethylpiperazin-1-yl)methanone
CID 42785656
1-[4-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]-2-phenylethanone
CID 4273924
1-[4-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]-2-phenoxyethanone
CID 4570149
[5-(4-chlorophenyl)-1-(4-methoxyphenyl)-2-methylpyrrol-3-yl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone
CID 42785655
[4-[5-(4-methoxyphenyl)-2-methyl-1-(4-methylphenyl)pyrrole-3-carbonyl]piperazin-1-yl]-(4-methylphenyl)methanone
CID 42792027
[5-(4-chlorophenyl)-1-(4-methoxyphenyl)-2-methylpyrrol-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 42665897
(3,4-dichlorophenyl)-[4-[5-(4-methoxyphenyl)-2-methyl-1-(4-methylphenyl)pyrrole-3-carbonyl]piperazin-1-yl]methanone
CID 42666445
1-[4-[5-(4-methoxyphenyl)-2-methyl-1-phenylpyrrole-3-carbonyl]piperazin-1-yl]ethanone
CID 7231152
[5-(4-fluorophenyl)-2-methyl-1-(4-methylphenyl)pyrrol-3-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 42785291
1-[4-[1-(3-methoxyphenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]decan-1-one
CID 42792061
[5-(4-chlorophenyl)-2-methyl-1-(4-methylphenyl)pyrrol-3-yl]-(4-methylpiperidin-1-yl)methanone
CID 7213876
N-tert-butyl-4-[5-(4-chlorophenyl)-1-(3-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazine-1-carboxamide
CID 3638949

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]propan-1-one?
The IUPAC name of 1-[4-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]propan-1-one (CID 3486624) is 1-[4-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 1-[4-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 1-[4-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]propan-1-one is CCC(=O)N1CCN(C(=O)c2cc(-c3ccc(Cl)cc3)n(-c3ccc(OC)cc3)c2C)CC1.
What is the InChIKey of 1-[4-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]propan-1-one?
The InChIKey is HSNHCLIEYWUBJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN3O3/c1-4-25(31)28-13-15-29(16-14-28)26(32)23-17-24(19-5-7-20(27)8-6-19)30(18(23)2)21-9-11-22(33-3)12-10-21/h5-12,17H,4,13-16H2,1-3H3.
What are the key properties of 1-[4-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]propan-1-one?
1-[4-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]propan-1-one has a molecular weight of 465.98 g/mol, XLogP of 4.81, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 3486624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).