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

C21H21FN4O4 — CID 25256479

IUPAC5-[4-(2,5-dimethylpyrrolidin-1-yl)-3-nitrophenyl]-3-(5-fluoro-2-methoxyphenyl)-1,2,4-oxadiazole
SMILESCOc1ccc(F)cc1-c1noc(-c2ccc(N3C(C)CCC3C)c([N+](=O)[O-])c2)n1
InChIInChI=1S/C21H21FN4O4/c1-12-4-5-13(2)25(12)17-8-6-14(10-18(17)26(27)28)21-23-20(24-30-21)16-11-15(22)7-9-19(16)29-3/h6-13H,4-5H2,1-3H3
InChIKeyGSQHWRPMTJUYDL-UHFFFAOYSA-N
MW412.42 g/mol
LogP4.84
Rot. Bonds5

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

5-[4-(2,5-dimethylpyrrolidin-1-yl)-3-nitrophenyl]-3-(5-fluoro-2-methoxyphenyl)-1,2,4-oxadiazole (PubChem CID 25256479) has the molecular formula C21H21FN4O4 and a molecular weight of 412.42 g/mol. Its IUPAC name is 5-[4-(2,5-dimethylpyrrolidin-1-yl)-3-nitrophenyl]-3-(5-fluoro-2-methoxyphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[4-(2,5-dimethylpyrrolidin-1-yl)-3-nitrophenyl]-3-(5-fluoro-2-methoxyphenyl)-1,2,4-oxadiazole
PubChem CID25256479
Molecular FormulaC21H21FN4O4
Molecular Weight412.42 g/mol
Exact Mass412.15
IUPAC Name5-[4-(2,5-dimethylpyrrolidin-1-yl)-3-nitrophenyl]-3-(5-fluoro-2-methoxyphenyl)-1,2,4-oxadiazole
SMILESCOc1ccc(F)cc1-c1noc(-c2ccc(N3C(C)CCC3C)c([N+](=O)[O-])c2)n1
InChIInChI=1S/C21H21FN4O4/c1-12-4-5-13(2)25(12)17-8-6-14(10-18(17)26(27)28)21-23-20(24-30-21)16-11-15(22)7-9-19(16)29-3/h6-13H,4-5H2,1-3H3
InChIKeyGSQHWRPMTJUYDL-UHFFFAOYSA-N
XLogP4.84
TPSA94.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.42
LogP ≤ 54.84
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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Frequently Asked Questions

What is the IUPAC name of 5-[4-(2,5-dimethylpyrrolidin-1-yl)-3-nitrophenyl]-3-(5-fluoro-2-methoxyphenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[4-(2,5-dimethylpyrrolidin-1-yl)-3-nitrophenyl]-3-(5-fluoro-2-methoxyphenyl)-1,2,4-oxadiazole (CID 25256479) is 5-[4-(2,5-dimethylpyrrolidin-1-yl)-3-nitrophenyl]-3-(5-fluoro-2-methoxyphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[4-(2,5-dimethylpyrrolidin-1-yl)-3-nitrophenyl]-3-(5-fluoro-2-methoxyphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[4-(2,5-dimethylpyrrolidin-1-yl)-3-nitrophenyl]-3-(5-fluoro-2-methoxyphenyl)-1,2,4-oxadiazole is COc1ccc(F)cc1-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-(5-fluoro-2-methoxyphenyl)-1,2,4-oxadiazole?
The InChIKey is GSQHWRPMTJUYDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O4/c1-12-4-5-13(2)25(12)17-8-6-14(10-18(17)26(27)28)21-23-20(24-30-21)16-11-15(22)7-9-19(16)29-3/h6-13H,4-5H2,1-3H3.
What are the key properties of 5-[4-(2,5-dimethylpyrrolidin-1-yl)-3-nitrophenyl]-3-(5-fluoro-2-methoxyphenyl)-1,2,4-oxadiazole?
5-[4-(2,5-dimethylpyrrolidin-1-yl)-3-nitrophenyl]-3-(5-fluoro-2-methoxyphenyl)-1,2,4-oxadiazole has a molecular weight of 412.42 g/mol, XLogP of 4.84, 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-(5-fluoro-2-methoxyphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 25256479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).