3-(3-bromo-4-methylphenyl)-5-(3-methylpyrrolidin-2-yl)-1,2,4-oxadiazole

C14H16BrN3O — CID 107916391

IUPAC3-(3-bromo-4-methylphenyl)-5-(3-methylpyrrolidin-2-yl)-1,2,4-oxadiazole
SMILESCc1ccc(-c2noc(C3NCCC3C)n2)cc1Br
InChIInChI=1S/C14H16BrN3O/c1-8-3-4-10(7-11(8)15)13-17-14(19-18-13)12-9(2)5-6-16-12/h3-4,7,9,12,16H,5-6H2,1-2H3
InChIKeyNPXJAGXFWRWDIE-UHFFFAOYSA-N
MW322.21 g/mol
LogP3.48
Rot. Bonds2

About 3-(3-bromo-4-methylphenyl)-5-(3-methylpyrrolidin-2-yl)-1,2,4-oxadiazole

3-(3-bromo-4-methylphenyl)-5-(3-methylpyrrolidin-2-yl)-1,2,4-oxadiazole (PubChem CID 107916391) has the molecular formula C14H16BrN3O and a molecular weight of 322.21 g/mol. Its IUPAC name is 3-(3-bromo-4-methylphenyl)-5-(3-methylpyrrolidin-2-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(3-bromo-4-methylphenyl)-5-(3-methylpyrrolidin-2-yl)-1,2,4-oxadiazole
PubChem CID107916391
Molecular FormulaC14H16BrN3O
Molecular Weight322.21 g/mol
Exact Mass321.05
IUPAC Name3-(3-bromo-4-methylphenyl)-5-(3-methylpyrrolidin-2-yl)-1,2,4-oxadiazole
SMILESCc1ccc(-c2noc(C3NCCC3C)n2)cc1Br
InChIInChI=1S/C14H16BrN3O/c1-8-3-4-10(7-11(8)15)13-17-14(19-18-13)12-9(2)5-6-16-12/h3-4,7,9,12,16H,5-6H2,1-2H3
InChIKeyNPXJAGXFWRWDIE-UHFFFAOYSA-N
XLogP3.48
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.21
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3-bromo-4-methylphenyl)-5-(2-methylpiperidin-4-yl)-1,2,4-oxadiazole
CID 107916321
3-(3-methylphenyl)-5-(3-methylpyrrolidin-2-yl)-1,2,4-oxadiazole
CID 102780773
3-(furan-3-yl)-5-(3-methylpyrrolidin-2-yl)-1,2,4-oxadiazole
CID 102780947
(3R,5R)-5-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 107916258
2-methoxy-4-[5-(3-methylpyrrolidin-2-yl)-1,2,4-oxadiazol-3-yl]phenol
CID 136880687
cis-(1S,3R)-3-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]cyclopentan-1-amine
CID 106323699
3-(4-fluoro-2-methylphenyl)-5-(3-methylpyrrolidin-2-yl)-1,2,4-oxadiazole
CID 102781093
4-[5-(3-methylpiperidin-2-yl)-1,2,4-oxadiazol-3-yl]benzene-1,2-diol
CID 136888941
4-[5-(3-methylpiperidin-2-yl)-1,2,4-oxadiazol-3-yl]phenol
CID 136896348
3-(3-fluoro-4-methylphenyl)-5-[(2S,4S)-2-methylpiperidin-4-yl]-1,2,4-oxadiazole;hydrochloride
CID 120837142
3-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]oxan-4-one
CID 107915760
3-(1-benzofuran-2-yl)-5-(3-methylpyrrolidin-2-yl)-1,2,4-oxadiazole
CID 102780929

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-4-methylphenyl)-5-(3-methylpyrrolidin-2-yl)-1,2,4-oxadiazole?
The IUPAC name of 3-(3-bromo-4-methylphenyl)-5-(3-methylpyrrolidin-2-yl)-1,2,4-oxadiazole (CID 107916391) is 3-(3-bromo-4-methylphenyl)-5-(3-methylpyrrolidin-2-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-(3-bromo-4-methylphenyl)-5-(3-methylpyrrolidin-2-yl)-1,2,4-oxadiazole?
The canonical SMILES for 3-(3-bromo-4-methylphenyl)-5-(3-methylpyrrolidin-2-yl)-1,2,4-oxadiazole is Cc1ccc(-c2noc(C3NCCC3C)n2)cc1Br.
What is the InChIKey of 3-(3-bromo-4-methylphenyl)-5-(3-methylpyrrolidin-2-yl)-1,2,4-oxadiazole?
The InChIKey is NPXJAGXFWRWDIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3O/c1-8-3-4-10(7-11(8)15)13-17-14(19-18-13)12-9(2)5-6-16-12/h3-4,7,9,12,16H,5-6H2,1-2H3.
What are the key properties of 3-(3-bromo-4-methylphenyl)-5-(3-methylpyrrolidin-2-yl)-1,2,4-oxadiazole?
3-(3-bromo-4-methylphenyl)-5-(3-methylpyrrolidin-2-yl)-1,2,4-oxadiazole has a molecular weight of 322.21 g/mol, XLogP of 3.48, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-4-methylphenyl)-5-(3-methylpyrrolidin-2-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 107916391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).