3-(azepan-2-yl)-5-(1-methylpyrazol-4-yl)-1,2,4-oxadiazole

C12H17N5O — CID 75451169

IUPAC3-(azepan-2-yl)-5-(1-methylpyrazol-4-yl)-1,2,4-oxadiazole
SMILESCn1cc(-c2nc(C3CCCCCN3)no2)cn1
InChIInChI=1S/C12H17N5O/c1-17-8-9(7-14-17)12-15-11(16-18-12)10-5-3-2-4-6-13-10/h7-8,10,13H,2-6H2,1H3
InChIKeyXEFDDALCIXDIAZ-UHFFFAOYSA-N
MW247.30 g/mol
LogP1.67
Rot. Bonds2

About 3-(azepan-2-yl)-5-(1-methylpyrazol-4-yl)-1,2,4-oxadiazole

3-(azepan-2-yl)-5-(1-methylpyrazol-4-yl)-1,2,4-oxadiazole (PubChem CID 75451169) has the molecular formula C12H17N5O and a molecular weight of 247.30 g/mol. Its IUPAC name is 3-(azepan-2-yl)-5-(1-methylpyrazol-4-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(azepan-2-yl)-5-(1-methylpyrazol-4-yl)-1,2,4-oxadiazole
PubChem CID75451169
Molecular FormulaC12H17N5O
Molecular Weight247.30 g/mol
Exact Mass247.14
IUPAC Name3-(azepan-2-yl)-5-(1-methylpyrazol-4-yl)-1,2,4-oxadiazole
SMILESCn1cc(-c2nc(C3CCCCCN3)no2)cn1
InChIInChI=1S/C12H17N5O/c1-17-8-9(7-14-17)12-15-11(16-18-12)10-5-3-2-4-6-13-10/h7-8,10,13H,2-6H2,1H3
InChIKeyXEFDDALCIXDIAZ-UHFFFAOYSA-N
XLogP1.67
TPSA68.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(azepan-2-yl)-5-(1-methylpyrazol-4-yl)-1,2,4-oxadiazole?
The IUPAC name of 3-(azepan-2-yl)-5-(1-methylpyrazol-4-yl)-1,2,4-oxadiazole (CID 75451169) is 3-(azepan-2-yl)-5-(1-methylpyrazol-4-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-(azepan-2-yl)-5-(1-methylpyrazol-4-yl)-1,2,4-oxadiazole?
The canonical SMILES for 3-(azepan-2-yl)-5-(1-methylpyrazol-4-yl)-1,2,4-oxadiazole is Cn1cc(-c2nc(C3CCCCCN3)no2)cn1.
What is the InChIKey of 3-(azepan-2-yl)-5-(1-methylpyrazol-4-yl)-1,2,4-oxadiazole?
The InChIKey is XEFDDALCIXDIAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O/c1-17-8-9(7-14-17)12-15-11(16-18-12)10-5-3-2-4-6-13-10/h7-8,10,13H,2-6H2,1H3.
What are the key properties of 3-(azepan-2-yl)-5-(1-methylpyrazol-4-yl)-1,2,4-oxadiazole?
3-(azepan-2-yl)-5-(1-methylpyrazol-4-yl)-1,2,4-oxadiazole has a molecular weight of 247.30 g/mol, XLogP of 1.67, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-2-yl)-5-(1-methylpyrazol-4-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 75451169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).