N-[3-(3,4-dichlorophenyl)propyl]-4,5-dioxo-1-pyridin-4-ylpyrrolidine-3-carboxamide

C19H17Cl2N3O3 — CID 123925106

IUPACN-[3-(3,4-dichlorophenyl)propyl]-4,5-dioxo-1-pyridin-4-ylpyrrolidine-3-carboxamide
SMILESO=C(NCCCc1ccc(Cl)c(Cl)c1)C1CN(c2ccncc2)C(=O)C1=O
InChIInChI=1S/C19H17Cl2N3O3/c20-15-4-3-12(10-16(15)21)2-1-7-23-18(26)14-11-24(19(27)17(14)25)13-5-8-22-9-6-13/h3-6,8-10,14H,1-2,7,11H2,(H,23,26)
InChIKeyFPLNXUPUKSQFIR-UHFFFAOYSA-N
MW406.27 g/mol
LogP2.67
Rot. Bonds6

About N-[3-(3,4-dichlorophenyl)propyl]-4,5-dioxo-1-pyridin-4-ylpyrrolidine-3-carboxamide

N-[3-(3,4-dichlorophenyl)propyl]-4,5-dioxo-1-pyridin-4-ylpyrrolidine-3-carboxamide (PubChem CID 123925106) has the molecular formula C19H17Cl2N3O3 and a molecular weight of 406.27 g/mol. Its IUPAC name is N-[3-(3,4-dichlorophenyl)propyl]-4,5-dioxo-1-pyridin-4-ylpyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[3-(3,4-dichlorophenyl)propyl]-4,5-dioxo-1-pyridin-4-ylpyrrolidine-3-carboxamide
PubChem CID123925106
Molecular FormulaC19H17Cl2N3O3
Molecular Weight406.27 g/mol
Exact Mass405.06
IUPAC NameN-[3-(3,4-dichlorophenyl)propyl]-4,5-dioxo-1-pyridin-4-ylpyrrolidine-3-carboxamide
SMILESO=C(NCCCc1ccc(Cl)c(Cl)c1)C1CN(c2ccncc2)C(=O)C1=O
InChIInChI=1S/C19H17Cl2N3O3/c20-15-4-3-12(10-16(15)21)2-1-7-23-18(26)14-11-24(19(27)17(14)25)13-5-8-22-9-6-13/h3-6,8-10,14H,1-2,7,11H2,(H,23,26)
InChIKeyFPLNXUPUKSQFIR-UHFFFAOYSA-N
XLogP2.67
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.27
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

1-(4-bromophenyl)-N-[3-(3,4-dichlorophenyl)propyl]-4,5-dioxopyrrolidine-3-carboxamide
CID 71544340
N-[3-(3,4-dichlorophenyl)propyl]-4,5-dioxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
CID 71544118
3-[4-[3-(3,4-dichlorophenyl)propylcarbamoyl]-2,3-dioxopyrrolidin-1-yl]propanoic acid
CID 123627439
N-[3-(3,4-dichlorophenyl)propyl]-1-(2-methylbutyl)-4,5-dioxopyrrolidine-3-carboxamide
CID 123893060
N-[3-(3,4-dichlorophenyl)propyl]-1-[2-(4-methoxyphenyl)ethyl]-4,5-dioxopyrrolidine-3-carboxamide
CID 123320002
N-[3-(3,4-dichlorophenyl)propyl]-1-[3-(N-methylanilino)propyl]-4,5-dioxopyrrolidine-3-carboxamide
CID 123837768
N-[3-(3,4-dichlorophenyl)propyl]-4-hydroxy-5-oxo-1-phenyl-2H-pyrrole-3-carboxamide
CID 89489395
N-[3-(3,4-dichlorophenyl)propyl]-4-hydroxy-1-(4-methylphenyl)-5-oxo-2H-pyrrole-3-carboxamide
CID 90306327
(3S)-2-oxo-1-phenyl-N-(3-pyridin-4-ylpropyl)pyrrolidine-3-carboxamide
CID 25288656
N-[3-(3,4-dichlorophenyl)propyl]-1-ethyl-5-oxo-4-(2-propan-2-yloxyethylimino)pyrrolidine-3-carboxamide
CID 123571216
1-(cyclopropylmethyl)-N-[4-(3,4-dichlorophenyl)butan-2-yl]-4,5-dioxopyrrolidine-3-carboxamide
CID 123183712
1-cyclopropyl-N-[4-(3,4-dichlorophenyl)butan-2-yl]-4,5-dioxopyrrolidine-3-carboxamide
CID 71544458

Frequently Asked Questions

What is the IUPAC name of N-[3-(3,4-dichlorophenyl)propyl]-4,5-dioxo-1-pyridin-4-ylpyrrolidine-3-carboxamide?
The IUPAC name of N-[3-(3,4-dichlorophenyl)propyl]-4,5-dioxo-1-pyridin-4-ylpyrrolidine-3-carboxamide (CID 123925106) is N-[3-(3,4-dichlorophenyl)propyl]-4,5-dioxo-1-pyridin-4-ylpyrrolidine-3-carboxamide.
What is the SMILES notation for N-[3-(3,4-dichlorophenyl)propyl]-4,5-dioxo-1-pyridin-4-ylpyrrolidine-3-carboxamide?
The canonical SMILES for N-[3-(3,4-dichlorophenyl)propyl]-4,5-dioxo-1-pyridin-4-ylpyrrolidine-3-carboxamide is O=C(NCCCc1ccc(Cl)c(Cl)c1)C1CN(c2ccncc2)C(=O)C1=O.
What is the InChIKey of N-[3-(3,4-dichlorophenyl)propyl]-4,5-dioxo-1-pyridin-4-ylpyrrolidine-3-carboxamide?
The InChIKey is FPLNXUPUKSQFIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2N3O3/c20-15-4-3-12(10-16(15)21)2-1-7-23-18(26)14-11-24(19(27)17(14)25)13-5-8-22-9-6-13/h3-6,8-10,14H,1-2,7,11H2,(H,23,26).
What are the key properties of N-[3-(3,4-dichlorophenyl)propyl]-4,5-dioxo-1-pyridin-4-ylpyrrolidine-3-carboxamide?
N-[3-(3,4-dichlorophenyl)propyl]-4,5-dioxo-1-pyridin-4-ylpyrrolidine-3-carboxamide has a molecular weight of 406.27 g/mol, XLogP of 2.67, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,4-dichlorophenyl)propyl]-4,5-dioxo-1-pyridin-4-ylpyrrolidine-3-carboxamide is sourced from PubChem (CID 123925106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).