4-[1-(3,4-dichlorophenyl)-5-oxopyrrolidine-3-carbonyl]piperazine-1-carbaldehyde

C16H17Cl2N3O3 — CID 113190879

IUPAC4-[1-(3,4-dichlorophenyl)-5-oxopyrrolidine-3-carbonyl]piperazine-1-carbaldehyde
SMILESO=CN1CCN(C(=O)C2CC(=O)N(c3ccc(Cl)c(Cl)c3)C2)CC1
InChIInChI=1S/C16H17Cl2N3O3/c17-13-2-1-12(8-14(13)18)21-9-11(7-15(21)23)16(24)20-5-3-19(10-22)4-6-20/h1-2,8,10-11H,3-7,9H2
InChIKeyXERAIRMBCQPQKC-UHFFFAOYSA-N
MW370.24 g/mol
LogP1.65
Rot. Bonds3

About 4-[1-(3,4-dichlorophenyl)-5-oxopyrrolidine-3-carbonyl]piperazine-1-carbaldehyde

4-[1-(3,4-dichlorophenyl)-5-oxopyrrolidine-3-carbonyl]piperazine-1-carbaldehyde (PubChem CID 113190879) has the molecular formula C16H17Cl2N3O3 and a molecular weight of 370.24 g/mol. Its IUPAC name is 4-[1-(3,4-dichlorophenyl)-5-oxopyrrolidine-3-carbonyl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[1-(3,4-dichlorophenyl)-5-oxopyrrolidine-3-carbonyl]piperazine-1-carbaldehyde
PubChem CID113190879
Molecular FormulaC16H17Cl2N3O3
Molecular Weight370.24 g/mol
Exact Mass369.06
IUPAC Name4-[1-(3,4-dichlorophenyl)-5-oxopyrrolidine-3-carbonyl]piperazine-1-carbaldehyde
SMILESO=CN1CCN(C(=O)C2CC(=O)N(c3ccc(Cl)c(Cl)c3)C2)CC1
InChIInChI=1S/C16H17Cl2N3O3/c17-13-2-1-12(8-14(13)18)21-9-11(7-15(21)23)16(24)20-5-3-19(10-22)4-6-20/h1-2,8,10-11H,3-7,9H2
InChIKeyXERAIRMBCQPQKC-UHFFFAOYSA-N
XLogP1.65
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.24
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[5-oxo-1-(4-phenoxyphenyl)pyrrolidine-3-carbonyl]piperazine-1-carbaldehyde
CID 113190088
1-(3-chloro-4-fluorophenyl)-4-[4-(2-fluorophenyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 4278143
1-[1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxamide
CID 42655789
4-[1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]piperazine-1-carbaldehyde
CID 113188456
4-[5-oxo-1-(2-propan-2-ylphenyl)pyrrolidine-3-carbonyl]piperazine-1-carbaldehyde
CID 113186532
(4S)-1-(4-chlorophenyl)-4-(4-methylpiperazin-4-ium-1-carbonyl)pyrrolidin-2-one
CID 7337159
1-(3-chloro-4-fluorophenyl)-4-[4-(2-methoxyphenyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 17225425
(4S)-1-(3-chloro-4-methylphenyl)-4-[(3R)-3-methylpiperidine-1-carbonyl]pyrrolidin-2-one
CID 9351913
1-phenyl-4-(pyrrolidine-1-carbonyl)pyrrolidin-2-one
CID 2977525
1-(3,4-dichlorophenyl)-N-methylsulfonyl-5-oxopyrrolidine-3-carboxamide
CID 155525716
4-(4-acetyl-1,4-diazepane-1-carbonyl)-1-(3-chlorophenyl)pyrrolidin-2-one
CID 134035368
1-(4-chloro-3-fluorophenyl)-4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)pyrrolidin-2-one
CID 154858900

Frequently Asked Questions

What is the IUPAC name of 4-[1-(3,4-dichlorophenyl)-5-oxopyrrolidine-3-carbonyl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[1-(3,4-dichlorophenyl)-5-oxopyrrolidine-3-carbonyl]piperazine-1-carbaldehyde (CID 113190879) is 4-[1-(3,4-dichlorophenyl)-5-oxopyrrolidine-3-carbonyl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[1-(3,4-dichlorophenyl)-5-oxopyrrolidine-3-carbonyl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[1-(3,4-dichlorophenyl)-5-oxopyrrolidine-3-carbonyl]piperazine-1-carbaldehyde is O=CN1CCN(C(=O)C2CC(=O)N(c3ccc(Cl)c(Cl)c3)C2)CC1.
What is the InChIKey of 4-[1-(3,4-dichlorophenyl)-5-oxopyrrolidine-3-carbonyl]piperazine-1-carbaldehyde?
The InChIKey is XERAIRMBCQPQKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17Cl2N3O3/c17-13-2-1-12(8-14(13)18)21-9-11(7-15(21)23)16(24)20-5-3-19(10-22)4-6-20/h1-2,8,10-11H,3-7,9H2.
What are the key properties of 4-[1-(3,4-dichlorophenyl)-5-oxopyrrolidine-3-carbonyl]piperazine-1-carbaldehyde?
4-[1-(3,4-dichlorophenyl)-5-oxopyrrolidine-3-carbonyl]piperazine-1-carbaldehyde has a molecular weight of 370.24 g/mol, XLogP of 1.65, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3,4-dichlorophenyl)-5-oxopyrrolidine-3-carbonyl]piperazine-1-carbaldehyde is sourced from PubChem (CID 113190879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).