5-(3-chlorophenyl)-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-(2-nitrophenyl)-1H-pyrrole-3-carboxamide

C24H26ClN5O3 — CID 170695715

IUPAC5-(3-chlorophenyl)-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-(2-nitrophenyl)-1H-pyrrole-3-carboxamide
SMILESCN1CCN(CCNC(=O)c2cc(-c3cccc(Cl)c3)[nH]c2-c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C24H26ClN5O3/c1-28-11-13-29(14-12-28)10-9-26-24(31)20-16-21(17-5-4-6-18(25)15-17)27-23(20)19-7-2-3-8-22(19)30(32)33/h2-8,15-16,27H,9-14H2,1H3,(H,26,31)
InChIKeyLFJKMCBPLJTAIK-UHFFFAOYSA-N
MW467.96 g/mol
LogP3.89
Rot. Bonds7

About 5-(3-chlorophenyl)-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-(2-nitrophenyl)-1H-pyrrole-3-carboxamide

5-(3-chlorophenyl)-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-(2-nitrophenyl)-1H-pyrrole-3-carboxamide (PubChem CID 170695715) has the molecular formula C24H26ClN5O3 and a molecular weight of 467.96 g/mol. Its IUPAC name is 5-(3-chlorophenyl)-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-(2-nitrophenyl)-1H-pyrrole-3-carboxamide.

Molecular Properties

Compound Name5-(3-chlorophenyl)-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-(2-nitrophenyl)-1H-pyrrole-3-carboxamide
PubChem CID170695715
Molecular FormulaC24H26ClN5O3
Molecular Weight467.96 g/mol
Exact Mass467.17
IUPAC Name5-(3-chlorophenyl)-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-(2-nitrophenyl)-1H-pyrrole-3-carboxamide
SMILESCN1CCN(CCNC(=O)c2cc(-c3cccc(Cl)c3)[nH]c2-c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C24H26ClN5O3/c1-28-11-13-29(14-12-28)10-9-26-24(31)20-16-21(17-5-4-6-18(25)15-17)27-23(20)19-7-2-3-8-22(19)30(32)33/h2-8,15-16,27H,9-14H2,1H3,(H,26,31)
InChIKeyLFJKMCBPLJTAIK-UHFFFAOYSA-N
XLogP3.89
TPSA94.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.96
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-(4-methylpiperazin-1-yl)ethyl]-2-(2-nitrophenyl)-5-[3-(trifluoromethoxy)phenyl]-1H-pyrrole-3-carboxamide
CID 170695509
2-(3-chlorophenyl)-N-[2-(4-methylpiperazin-1-yl)ethyl]-5-(2-nitrophenyl)-1,3-oxazole-4-carboxamide
CID 166154744
5-(4-tert-butylphenyl)-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-phenyl-1H-pyrrole-3-carboxamide
CID 170695643
N-[2-(dimethylamino)ethyl]-2-(2-nitrophenyl)-5-[3-(trifluoromethoxy)phenyl]-1H-pyrrole-3-carboxamide
CID 170695670
5-(4-cyanophenyl)-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-phenyl-1H-pyrrole-3-carboxamide
CID 170695712
5-(4-tert-butylphenyl)-N-[2-(diethylamino)ethyl]-2-(2-nitrophenyl)-1H-pyrrole-3-carboxamide
CID 170695582
N-[2-(4-methylpiperazin-1-yl)ethyl]-2-phenyl-5-[4-(trifluoromethoxy)phenyl]-1H-pyrrole-3-carboxamide
CID 170695556
3-(3-chlorophenyl)-N-[2-(4-methylpiperazin-1-yl)ethyl]-[1,2,4]triazolo[4,3-a]pyridine-7-carboxamide
CID 50848584
[4-[2-(4-methylpiperazin-1-yl)ethylcarbamoyl]-3-nitrophenyl]methanesulfinate
CID 174772636
N-[2-[4-(5-chloro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]-2-nitrobenzamide;hydrobromide
CID 21428799
2-(methylamino)-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide
CID 61377470
2-methyl-N-[2-[4-(3-methylphenyl)piperazin-1-yl]ethyl]-3-nitrobenzamide
CID 43067029

Frequently Asked Questions

What is the IUPAC name of 5-(3-chlorophenyl)-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-(2-nitrophenyl)-1H-pyrrole-3-carboxamide?
The IUPAC name of 5-(3-chlorophenyl)-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-(2-nitrophenyl)-1H-pyrrole-3-carboxamide (CID 170695715) is 5-(3-chlorophenyl)-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-(2-nitrophenyl)-1H-pyrrole-3-carboxamide.
What is the SMILES notation for 5-(3-chlorophenyl)-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-(2-nitrophenyl)-1H-pyrrole-3-carboxamide?
The canonical SMILES for 5-(3-chlorophenyl)-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-(2-nitrophenyl)-1H-pyrrole-3-carboxamide is CN1CCN(CCNC(=O)c2cc(-c3cccc(Cl)c3)[nH]c2-c2ccccc2[N+](=O)[O-])CC1.
What is the InChIKey of 5-(3-chlorophenyl)-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-(2-nitrophenyl)-1H-pyrrole-3-carboxamide?
The InChIKey is LFJKMCBPLJTAIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN5O3/c1-28-11-13-29(14-12-28)10-9-26-24(31)20-16-21(17-5-4-6-18(25)15-17)27-23(20)19-7-2-3-8-22(19)30(32)33/h2-8,15-16,27H,9-14H2,1H3,(H,26,31).
What are the key properties of 5-(3-chlorophenyl)-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-(2-nitrophenyl)-1H-pyrrole-3-carboxamide?
5-(3-chlorophenyl)-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-(2-nitrophenyl)-1H-pyrrole-3-carboxamide has a molecular weight of 467.96 g/mol, XLogP of 3.89, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chlorophenyl)-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-(2-nitrophenyl)-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 170695715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).