2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-(1H-pyrazol-4-yl)-1,3,4-oxadiazole

C12H16N6O — CID 135516669

IUPAC2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-(1H-pyrazol-4-yl)-1,3,4-oxadiazole
SMILESc1n[nH]cc1-c1nnc(N2CCN3CCC2CC3)o1
InChIInChI=1S/C12H16N6O/c1-3-17-4-2-10(1)18(6-5-17)12-16-15-11(19-12)9-7-13-14-8-9/h7-8,10H,1-6H2,(H,13,14)
InChIKeyIRWVGICKCUGQQT-UHFFFAOYSA-N
MW260.30 g/mol
LogP0.74
Rot. Bonds2

About 2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-(1H-pyrazol-4-yl)-1,3,4-oxadiazole

2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-(1H-pyrazol-4-yl)-1,3,4-oxadiazole (PubChem CID 135516669) has the molecular formula C12H16N6O and a molecular weight of 260.30 g/mol. Its IUPAC name is 2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-(1H-pyrazol-4-yl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-(1H-pyrazol-4-yl)-1,3,4-oxadiazole
PubChem CID135516669
Molecular FormulaC12H16N6O
Molecular Weight260.30 g/mol
Exact Mass260.14
IUPAC Name2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-(1H-pyrazol-4-yl)-1,3,4-oxadiazole
SMILESc1n[nH]cc1-c1nnc(N2CCN3CCC2CC3)o1
InChIInChI=1S/C12H16N6O/c1-3-17-4-2-10(1)18(6-5-17)12-16-15-11(19-12)9-7-13-14-8-9/h7-8,10H,1-6H2,(H,13,14)
InChIKeyIRWVGICKCUGQQT-UHFFFAOYSA-N
XLogP0.74
TPSA74.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-(1H-pyrazol-4-yl)-1,3,4-oxadiazole?
The IUPAC name of 2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-(1H-pyrazol-4-yl)-1,3,4-oxadiazole (CID 135516669) is 2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-(1H-pyrazol-4-yl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-(1H-pyrazol-4-yl)-1,3,4-oxadiazole?
The canonical SMILES for 2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-(1H-pyrazol-4-yl)-1,3,4-oxadiazole is c1n[nH]cc1-c1nnc(N2CCN3CCC2CC3)o1.
What is the InChIKey of 2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-(1H-pyrazol-4-yl)-1,3,4-oxadiazole?
The InChIKey is IRWVGICKCUGQQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N6O/c1-3-17-4-2-10(1)18(6-5-17)12-16-15-11(19-12)9-7-13-14-8-9/h7-8,10H,1-6H2,(H,13,14).
What are the key properties of 2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-(1H-pyrazol-4-yl)-1,3,4-oxadiazole?
2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-(1H-pyrazol-4-yl)-1,3,4-oxadiazole has a molecular weight of 260.30 g/mol, XLogP of 0.74, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-(1H-pyrazol-4-yl)-1,3,4-oxadiazole is sourced from PubChem (CID 135516669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).