3-(5-bromofuran-2-yl)-5-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-1,2,4-oxadiazole

C12H8BrF3N4O2 — CID 5303954

IUPAC3-(5-bromofuran-2-yl)-5-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-1,2,4-oxadiazole
SMILESCc1cc(C(F)(F)F)nn1Cc1nc(-c2ccc(Br)o2)no1
InChIInChI=1S/C12H8BrF3N4O2/c1-6-4-8(12(14,15)16)18-20(6)5-10-17-11(19-22-10)7-2-3-9(13)21-7/h2-4H,5H2,1H3
InChIKeyYLVGZAIMKUXUQT-UHFFFAOYSA-N
MW377.12 g/mol
LogP3.66
Rot. Bonds3

About 3-(5-bromofuran-2-yl)-5-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-1,2,4-oxadiazole

3-(5-bromofuran-2-yl)-5-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-1,2,4-oxadiazole (PubChem CID 5303954) has the molecular formula C12H8BrF3N4O2 and a molecular weight of 377.12 g/mol. Its IUPAC name is 3-(5-bromofuran-2-yl)-5-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(5-bromofuran-2-yl)-5-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-1,2,4-oxadiazole
PubChem CID5303954
Molecular FormulaC12H8BrF3N4O2
Molecular Weight377.12 g/mol
Exact Mass375.98
IUPAC Name3-(5-bromofuran-2-yl)-5-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-1,2,4-oxadiazole
SMILESCc1cc(C(F)(F)F)nn1Cc1nc(-c2ccc(Br)o2)no1
InChIInChI=1S/C12H8BrF3N4O2/c1-6-4-8(12(14,15)16)18-20(6)5-10-17-11(19-22-10)7-2-3-9(13)21-7/h2-4H,5H2,1H3
InChIKeyYLVGZAIMKUXUQT-UHFFFAOYSA-N
XLogP3.66
TPSA69.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.12
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(5-bromofuran-2-yl)-5-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-1,2,4-oxadiazole?
The IUPAC name of 3-(5-bromofuran-2-yl)-5-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-1,2,4-oxadiazole (CID 5303954) is 3-(5-bromofuran-2-yl)-5-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(5-bromofuran-2-yl)-5-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(5-bromofuran-2-yl)-5-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-1,2,4-oxadiazole is Cc1cc(C(F)(F)F)nn1Cc1nc(-c2ccc(Br)o2)no1.
What is the InChIKey of 3-(5-bromofuran-2-yl)-5-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-1,2,4-oxadiazole?
The InChIKey is YLVGZAIMKUXUQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrF3N4O2/c1-6-4-8(12(14,15)16)18-20(6)5-10-17-11(19-22-10)7-2-3-9(13)21-7/h2-4H,5H2,1H3.
What are the key properties of 3-(5-bromofuran-2-yl)-5-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-1,2,4-oxadiazole?
3-(5-bromofuran-2-yl)-5-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-1,2,4-oxadiazole has a molecular weight of 377.12 g/mol, XLogP of 3.66, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromofuran-2-yl)-5-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 5303954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).