5-[[2-(4-methoxyphenyl)pyrrolidin-1-yl]methyl]-3-(3-nitrophenyl)-1,2,4-oxadiazole

C20H20N4O4 — CID 46407018

IUPAC5-[[2-(4-methoxyphenyl)pyrrolidin-1-yl]methyl]-3-(3-nitrophenyl)-1,2,4-oxadiazole
SMILESCOc1ccc(C2CCCN2Cc2nc(-c3cccc([N+](=O)[O-])c3)no2)cc1
InChIInChI=1S/C20H20N4O4/c1-27-17-9-7-14(8-10-17)18-6-3-11-23(18)13-19-21-20(22-28-19)15-4-2-5-16(12-15)24(25)26/h2,4-5,7-10,12,18H,3,6,11,13H2,1H3
InChIKeyQXJAOWPVSYJLNM-UHFFFAOYSA-N
MW380.40 g/mol
LogP3.99
Rot. Bonds6

About 5-[[2-(4-methoxyphenyl)pyrrolidin-1-yl]methyl]-3-(3-nitrophenyl)-1,2,4-oxadiazole

5-[[2-(4-methoxyphenyl)pyrrolidin-1-yl]methyl]-3-(3-nitrophenyl)-1,2,4-oxadiazole (PubChem CID 46407018) has the molecular formula C20H20N4O4 and a molecular weight of 380.40 g/mol. Its IUPAC name is 5-[[2-(4-methoxyphenyl)pyrrolidin-1-yl]methyl]-3-(3-nitrophenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[[2-(4-methoxyphenyl)pyrrolidin-1-yl]methyl]-3-(3-nitrophenyl)-1,2,4-oxadiazole
PubChem CID46407018
Molecular FormulaC20H20N4O4
Molecular Weight380.40 g/mol
Exact Mass380.15
IUPAC Name5-[[2-(4-methoxyphenyl)pyrrolidin-1-yl]methyl]-3-(3-nitrophenyl)-1,2,4-oxadiazole
SMILESCOc1ccc(C2CCCN2Cc2nc(-c3cccc([N+](=O)[O-])c3)no2)cc1
InChIInChI=1S/C20H20N4O4/c1-27-17-9-7-14(8-10-17)18-6-3-11-23(18)13-19-21-20(22-28-19)15-4-2-5-16(12-15)24(25)26/h2,4-5,7-10,12,18H,3,6,11,13H2,1H3
InChIKeyQXJAOWPVSYJLNM-UHFFFAOYSA-N
XLogP3.99
TPSA94.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

2-(4-methoxyphenyl)-1-[(3-nitrophenyl)methyl]pyrrolidine
CID 46266484
3-(furan-3-yl)-5-[[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole
CID 95326732
5-[[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-3-phenyl-1,2,4-oxadiazole
CID 51934740
5-[[(2R)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-3-phenyl-1,2,4-oxadiazole
CID 51934742
3-[1-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-2-yl]propan-1-ol
CID 110923448
5-[[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-3-phenyl-1,2,4-oxadiazole
CID 8856027
3-(3-methoxy-4-methylphenyl)-5-[[(2R)-2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole
CID 97006376
3-(3-bromophenyl)-5-[[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole
CID 42921594
(2S)-1-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-2-carboxylic acid
CID 124688617
[1-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-2-yl]methanol
CID 111103293
5-[[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 41303738
(4aS,8aS)-4-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
CID 95154066

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(4-methoxyphenyl)pyrrolidin-1-yl]methyl]-3-(3-nitrophenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[[2-(4-methoxyphenyl)pyrrolidin-1-yl]methyl]-3-(3-nitrophenyl)-1,2,4-oxadiazole (CID 46407018) is 5-[[2-(4-methoxyphenyl)pyrrolidin-1-yl]methyl]-3-(3-nitrophenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[[2-(4-methoxyphenyl)pyrrolidin-1-yl]methyl]-3-(3-nitrophenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[[2-(4-methoxyphenyl)pyrrolidin-1-yl]methyl]-3-(3-nitrophenyl)-1,2,4-oxadiazole is COc1ccc(C2CCCN2Cc2nc(-c3cccc([N+](=O)[O-])c3)no2)cc1.
What is the InChIKey of 5-[[2-(4-methoxyphenyl)pyrrolidin-1-yl]methyl]-3-(3-nitrophenyl)-1,2,4-oxadiazole?
The InChIKey is QXJAOWPVSYJLNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O4/c1-27-17-9-7-14(8-10-17)18-6-3-11-23(18)13-19-21-20(22-28-19)15-4-2-5-16(12-15)24(25)26/h2,4-5,7-10,12,18H,3,6,11,13H2,1H3.
What are the key properties of 5-[[2-(4-methoxyphenyl)pyrrolidin-1-yl]methyl]-3-(3-nitrophenyl)-1,2,4-oxadiazole?
5-[[2-(4-methoxyphenyl)pyrrolidin-1-yl]methyl]-3-(3-nitrophenyl)-1,2,4-oxadiazole has a molecular weight of 380.40 g/mol, XLogP of 3.99, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(4-methoxyphenyl)pyrrolidin-1-yl]methyl]-3-(3-nitrophenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 46407018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).