3-(3-bromo-4-methoxyphenyl)-5-(pyrrolidin-2-ylmethyl)-1,2,4-oxadiazole

C14H16BrN3O2 — CID 106950858

IUPAC3-(3-bromo-4-methoxyphenyl)-5-(pyrrolidin-2-ylmethyl)-1,2,4-oxadiazole
SMILESCOc1ccc(-c2noc(CC3CCCN3)n2)cc1Br
InChIInChI=1S/C14H16BrN3O2/c1-19-12-5-4-9(7-11(12)15)14-17-13(20-18-14)8-10-3-2-6-16-10/h4-5,7,10,16H,2-3,6,8H2,1H3
InChIKeyYPYHIMLZECUQQU-UHFFFAOYSA-N
MW338.21 g/mol
LogP2.80
Rot. Bonds4

About 3-(3-bromo-4-methoxyphenyl)-5-(pyrrolidin-2-ylmethyl)-1,2,4-oxadiazole

3-(3-bromo-4-methoxyphenyl)-5-(pyrrolidin-2-ylmethyl)-1,2,4-oxadiazole (PubChem CID 106950858) has the molecular formula C14H16BrN3O2 and a molecular weight of 338.21 g/mol. Its IUPAC name is 3-(3-bromo-4-methoxyphenyl)-5-(pyrrolidin-2-ylmethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(3-bromo-4-methoxyphenyl)-5-(pyrrolidin-2-ylmethyl)-1,2,4-oxadiazole
PubChem CID106950858
Molecular FormulaC14H16BrN3O2
Molecular Weight338.21 g/mol
Exact Mass337.04
IUPAC Name3-(3-bromo-4-methoxyphenyl)-5-(pyrrolidin-2-ylmethyl)-1,2,4-oxadiazole
SMILESCOc1ccc(-c2noc(CC3CCCN3)n2)cc1Br
InChIInChI=1S/C14H16BrN3O2/c1-19-12-5-4-9(7-11(12)15)14-17-13(20-18-14)8-10-3-2-6-16-10/h4-5,7,10,16H,2-3,6,8H2,1H3
InChIKeyYPYHIMLZECUQQU-UHFFFAOYSA-N
XLogP2.80
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.21
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[3-(3-bromo-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]morpholine
CID 106950876
3-(3-bromo-4-methoxyphenyl)-5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazole
CID 106950830
3-(4-fluoro-3-methylphenyl)-5-(pyrrolidin-2-ylmethyl)-1,2,4-oxadiazole
CID 61371734
3-(3-bromo-4-methoxyphenyl)-5-(methoxymethyl)-1,2,4-oxadiazole
CID 2040223
3-(3-bromo-5-fluorophenyl)-5-(pyrrolidin-2-ylmethyl)-1,2,4-oxadiazole
CID 66425591
3-(6-methoxypyridazin-3-yl)-5-(pyrrolidin-2-ylmethyl)-1,2,4-oxadiazole
CID 103372840
3-(4-chlorophenyl)-5-(piperidin-2-ylmethyl)-1,2,4-oxadiazole
CID 82626563
1-[3-(3-bromo-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 106950862
5-(pyrrolidin-2-ylmethyl)-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole;hydrochloride
CID 119947933
N-[[3-(3-bromo-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylpropan-2-amine
CID 106950694
4-[3-(3-bromo-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 106950836
3-[3-(3-bromo-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine
CID 106950877

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-4-methoxyphenyl)-5-(pyrrolidin-2-ylmethyl)-1,2,4-oxadiazole?
The IUPAC name of 3-(3-bromo-4-methoxyphenyl)-5-(pyrrolidin-2-ylmethyl)-1,2,4-oxadiazole (CID 106950858) is 3-(3-bromo-4-methoxyphenyl)-5-(pyrrolidin-2-ylmethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-(3-bromo-4-methoxyphenyl)-5-(pyrrolidin-2-ylmethyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-(3-bromo-4-methoxyphenyl)-5-(pyrrolidin-2-ylmethyl)-1,2,4-oxadiazole is COc1ccc(-c2noc(CC3CCCN3)n2)cc1Br.
What is the InChIKey of 3-(3-bromo-4-methoxyphenyl)-5-(pyrrolidin-2-ylmethyl)-1,2,4-oxadiazole?
The InChIKey is YPYHIMLZECUQQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3O2/c1-19-12-5-4-9(7-11(12)15)14-17-13(20-18-14)8-10-3-2-6-16-10/h4-5,7,10,16H,2-3,6,8H2,1H3.
What are the key properties of 3-(3-bromo-4-methoxyphenyl)-5-(pyrrolidin-2-ylmethyl)-1,2,4-oxadiazole?
3-(3-bromo-4-methoxyphenyl)-5-(pyrrolidin-2-ylmethyl)-1,2,4-oxadiazole has a molecular weight of 338.21 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-4-methoxyphenyl)-5-(pyrrolidin-2-ylmethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 106950858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).