2-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)ethanone

C21H27ClN4O3 — CID 26601477

IUPAC2-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)ethanone
SMILESCc1cc(C(=O)CN2CCN(c3ccc(Cl)cc3[N+](=O)[O-])CC2)c(C)n1C(C)C
InChIInChI=1S/C21H27ClN4O3/c1-14(2)25-15(3)11-18(16(25)4)21(27)13-23-7-9-24(10-8-23)19-6-5-17(22)12-20(19)26(28)29/h5-6,11-12,14H,7-10,13H2,1-4H3
InChIKeyWRUOHOJOZGVZCM-UHFFFAOYSA-N
MW418.93 g/mol
LogP4.25
Rot. Bonds6

About 2-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)ethanone

2-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)ethanone (PubChem CID 26601477) has the molecular formula C21H27ClN4O3 and a molecular weight of 418.93 g/mol. Its IUPAC name is 2-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)ethanone.

Molecular Properties

Compound Name2-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)ethanone
PubChem CID26601477
Molecular FormulaC21H27ClN4O3
Molecular Weight418.93 g/mol
Exact Mass418.18
IUPAC Name2-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)ethanone
SMILESCc1cc(C(=O)CN2CCN(c3ccc(Cl)cc3[N+](=O)[O-])CC2)c(C)n1C(C)C
InChIInChI=1S/C21H27ClN4O3/c1-14(2)25-15(3)11-18(16(25)4)21(27)13-23-7-9-24(10-8-23)19-6-5-17(22)12-20(19)26(28)29/h5-6,11-12,14H,7-10,13H2,1-4H3
InChIKeyWRUOHOJOZGVZCM-UHFFFAOYSA-N
XLogP4.25
TPSA71.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.93
LogP ≤ 54.25
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'}

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Related Compounds

1-(4-chloro-2-nitrophenyl)-4-ethylpiperazine
CID 50879402
1,4-bis(4-chloro-2-nitrophenyl)piperazine
CID 3930844
2-(azepan-1-yl)-1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)ethanone
CID 110654057
2-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone
CID 95157459
1,4-bis(4-chloro-2-nitrophenyl)-1,4-diazepane
CID 3094079
1-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-4-(3,4-dimethylphenyl)butane-1,4-dione
CID 27808939
1-(4-chloro-2-nitrophenyl)piperidine
CID 160686778
2-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-N-(1-cyanocyclohexyl)-N-methylacetamide
CID 38517289
2-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-N-[2-(4-fluorophenyl)ethyl]acetamide
CID 38516128
2-[4-(2-chlorophenyl)piperazin-1-yl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 2464194
1-(4-chloro-2-nitrophenyl)-4-methyl-1,4-diazepane
CID 162442759
1-(4-chloro-2-nitrophenyl)piperidine-4-carboxylic acid
CID 19624576

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)ethanone?
The IUPAC name of 2-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)ethanone (CID 26601477) is 2-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)ethanone.
What is the SMILES notation for 2-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)ethanone?
The canonical SMILES for 2-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)ethanone is Cc1cc(C(=O)CN2CCN(c3ccc(Cl)cc3[N+](=O)[O-])CC2)c(C)n1C(C)C.
What is the InChIKey of 2-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)ethanone?
The InChIKey is WRUOHOJOZGVZCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN4O3/c1-14(2)25-15(3)11-18(16(25)4)21(27)13-23-7-9-24(10-8-23)19-6-5-17(22)12-20(19)26(28)29/h5-6,11-12,14H,7-10,13H2,1-4H3.
What are the key properties of 2-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)ethanone?
2-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)ethanone has a molecular weight of 418.93 g/mol, XLogP of 4.25, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)ethanone is sourced from PubChem (CID 26601477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).