1-(3,4-dichlorophenyl)-2-oxo-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]pyrrolidine-3-carboxamide

C21H19Cl2N5O2 — CID 86828184

IUPAC1-(3,4-dichlorophenyl)-2-oxo-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]pyrrolidine-3-carboxamide
SMILESCC(NC(=O)C1CCN(c2ccc(Cl)c(Cl)c2)C1=O)c1ccc(-n2cncn2)cc1
InChIInChI=1S/C21H19Cl2N5O2/c1-13(14-2-4-15(5-3-14)28-12-24-11-25-28)26-20(29)17-8-9-27(21(17)30)16-6-7-18(22)19(23)10-16/h2-7,10-13,17H,8-9H2,1H3,(H,26,29)
InChIKeyRCWDCVOHJACSIJ-UHFFFAOYSA-N
MW444.32 g/mol
LogP3.80
Rot. Bonds5

About 1-(3,4-dichlorophenyl)-2-oxo-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]pyrrolidine-3-carboxamide

1-(3,4-dichlorophenyl)-2-oxo-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]pyrrolidine-3-carboxamide (PubChem CID 86828184) has the molecular formula C21H19Cl2N5O2 and a molecular weight of 444.32 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-2-oxo-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-2-oxo-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]pyrrolidine-3-carboxamide
PubChem CID86828184
Molecular FormulaC21H19Cl2N5O2
Molecular Weight444.32 g/mol
Exact Mass443.09
IUPAC Name1-(3,4-dichlorophenyl)-2-oxo-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]pyrrolidine-3-carboxamide
SMILESCC(NC(=O)C1CCN(c2ccc(Cl)c(Cl)c2)C1=O)c1ccc(-n2cncn2)cc1
InChIInChI=1S/C21H19Cl2N5O2/c1-13(14-2-4-15(5-3-14)28-12-24-11-25-28)26-20(29)17-8-9-27(21(17)30)16-6-7-18(22)19(23)10-16/h2-7,10-13,17H,8-9H2,1H3,(H,26,29)
InChIKeyRCWDCVOHJACSIJ-UHFFFAOYSA-N
XLogP3.80
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.32
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]piperidine-4-carboxamide;hydrochloride
CID 119271886
N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]cyclohexanecarboxamide
CID 17427032
4-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120672318
7-fluoro-2-oxo-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-3,4-dihydro-1H-quinoline-4-carboxamide
CID 16597549
(3S)-1-(3-methylsulfanylphenyl)-5-oxo-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]pyrrolidine-3-carboxamide
CID 35829437
ethyl 4-[[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]carbamoyl]piperidine-1-carboxylate
CID 40881117
2,5-dichloro-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]thiophene-3-carboxamide
CID 51199209
2,4-dichloro-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
CID 16574178
N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]piperidine-3-carboxamide
CID 119271899
1-methyl-2-oxo-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]pyridine-4-carboxamide
CID 35710633
1-(3,4-dichlorophenyl)-N-(2-hydroxyethyl)-2-oxopyrrolidine-3-carboxamide
CID 110902862
2-cyclopentyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
CID 41088887

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-2-oxo-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]pyrrolidine-3-carboxamide?
The IUPAC name of 1-(3,4-dichlorophenyl)-2-oxo-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]pyrrolidine-3-carboxamide (CID 86828184) is 1-(3,4-dichlorophenyl)-2-oxo-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-2-oxo-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]pyrrolidine-3-carboxamide?
The canonical SMILES for 1-(3,4-dichlorophenyl)-2-oxo-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]pyrrolidine-3-carboxamide is CC(NC(=O)C1CCN(c2ccc(Cl)c(Cl)c2)C1=O)c1ccc(-n2cncn2)cc1.
What is the InChIKey of 1-(3,4-dichlorophenyl)-2-oxo-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]pyrrolidine-3-carboxamide?
The InChIKey is RCWDCVOHJACSIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2N5O2/c1-13(14-2-4-15(5-3-14)28-12-24-11-25-28)26-20(29)17-8-9-27(21(17)30)16-6-7-18(22)19(23)10-16/h2-7,10-13,17H,8-9H2,1H3,(H,26,29).
What are the key properties of 1-(3,4-dichlorophenyl)-2-oxo-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]pyrrolidine-3-carboxamide?
1-(3,4-dichlorophenyl)-2-oxo-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]pyrrolidine-3-carboxamide has a molecular weight of 444.32 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-2-oxo-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 86828184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).