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

C21H22N4O4 — CID 25256482

IUPAC5-[4-(2,5-dimethylpyrrolidin-1-yl)-3-nitrophenyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole
SMILESCOc1ccccc1-c1noc(-c2ccc(N3C(C)CCC3C)c([N+](=O)[O-])c2)n1
InChIInChI=1S/C21H22N4O4/c1-13-8-9-14(2)24(13)17-11-10-15(12-18(17)25(26)27)21-22-20(23-29-21)16-6-4-5-7-19(16)28-3/h4-7,10-14H,8-9H2,1-3H3
InChIKeyOMNUXGAQHQYMAZ-UHFFFAOYSA-N
MW394.43 g/mol
LogP4.70
Rot. Bonds5

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

5-[4-(2,5-dimethylpyrrolidin-1-yl)-3-nitrophenyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole (PubChem CID 25256482) has the molecular formula C21H22N4O4 and a molecular weight of 394.43 g/mol. Its IUPAC name is 5-[4-(2,5-dimethylpyrrolidin-1-yl)-3-nitrophenyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[4-(2,5-dimethylpyrrolidin-1-yl)-3-nitrophenyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole
PubChem CID25256482
Molecular FormulaC21H22N4O4
Molecular Weight394.43 g/mol
Exact Mass394.16
IUPAC Name5-[4-(2,5-dimethylpyrrolidin-1-yl)-3-nitrophenyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole
SMILESCOc1ccccc1-c1noc(-c2ccc(N3C(C)CCC3C)c([N+](=O)[O-])c2)n1
InChIInChI=1S/C21H22N4O4/c1-13-8-9-14(2)24(13)17-11-10-15(12-18(17)25(26)27)21-22-20(23-29-21)16-6-4-5-7-19(16)28-3/h4-7,10-14H,8-9H2,1-3H3
InChIKeyOMNUXGAQHQYMAZ-UHFFFAOYSA-N
XLogP4.70
TPSA94.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 54.70
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

3-(2-methoxyphenyl)-5-[4-(2-methylphenyl)-3-nitrophenyl]-1,2,4-oxadiazole
CID 25256287
3-(2-ethoxyphenyl)-5-(3-nitro-4-piperidin-1-ylphenyl)-1,2,4-oxadiazole
CID 25255972
4-[2-nitro-4-[3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]morpholine
CID 25256077
5-(4-chloro-3-nitrophenyl)-3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazole
CID 23008260
5-[4-(azepan-1-yl)-3-nitrophenyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole;5-[4-(azepan-1-yl)-3-nitrophenyl]-3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;3-(2-methoxyphenyl)-5-[3-methyl-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazole;4-[4-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-(trifluoromethyl)phenyl]morpholine;5-[3-methyl-4-(2-methylphenyl)phenyl]-3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;4-[2-nitro-4-[3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]morpholine;4-[4-[3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-2-(trifluoromethyl)phenyl]morpholine
CID 160875942
5-(4-methoxy-3-nitrophenyl)-3-pyridin-2-yl-1,2,4-oxadiazole
CID 2183720
2-[5-(3-nitro-4-piperidin-1-ylphenyl)-1,2,4-oxadiazol-3-yl]phenol
CID 136611537
3-(5-fluoro-2-methoxyphenyl)-5-[3-methyl-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazole;3-(5-fluoro-2-methoxyphenyl)-5-[4-(2-methylpiperidin-1-yl)-3-nitrophenyl]-1,2,4-oxadiazole;3-(2-methoxyphenyl)-5-[4-(2-methylpiperidin-1-yl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole;5-[4-(2-methylphenyl)-3-nitrophenyl]-3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;5-[4-(2-methylpiperidin-1-yl)-3-(trifluoromethyl)phenyl]-3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;5-(3-nitro-4-piperidin-1-ylphenyl)-3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole
CID 162259835
N-[2-(2-methylpiperidin-1-yl)-5-[3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]methanimine oxide
CID 89191296
5-(4-fluorophenyl)-3-(2-methoxyphenyl)-1,2,4-oxadiazole
CID 102429088
5-[3-methoxy-4-(2-methylphenyl)phenyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole
CID 25256566
4-[(Z)-2-chloro-2-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethenyl]-2-methoxy-6-nitrophenolate
CID 9037027

Frequently Asked Questions

What is the IUPAC name of 5-[4-(2,5-dimethylpyrrolidin-1-yl)-3-nitrophenyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[4-(2,5-dimethylpyrrolidin-1-yl)-3-nitrophenyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole (CID 25256482) is 5-[4-(2,5-dimethylpyrrolidin-1-yl)-3-nitrophenyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[4-(2,5-dimethylpyrrolidin-1-yl)-3-nitrophenyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[4-(2,5-dimethylpyrrolidin-1-yl)-3-nitrophenyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole is COc1ccccc1-c1noc(-c2ccc(N3C(C)CCC3C)c([N+](=O)[O-])c2)n1.
What is the InChIKey of 5-[4-(2,5-dimethylpyrrolidin-1-yl)-3-nitrophenyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole?
The InChIKey is OMNUXGAQHQYMAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O4/c1-13-8-9-14(2)24(13)17-11-10-15(12-18(17)25(26)27)21-22-20(23-29-21)16-6-4-5-7-19(16)28-3/h4-7,10-14H,8-9H2,1-3H3.
What are the key properties of 5-[4-(2,5-dimethylpyrrolidin-1-yl)-3-nitrophenyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole?
5-[4-(2,5-dimethylpyrrolidin-1-yl)-3-nitrophenyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole has a molecular weight of 394.43 g/mol, XLogP of 4.70, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2,5-dimethylpyrrolidin-1-yl)-3-nitrophenyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 25256482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).