3,9-diazabicyclo[4.2.1]nonan-3-yl-(2,5-dimethylpyrazol-3-yl)methanone

C13H20N4O — CID 81483265

IUPAC3,9-diazabicyclo[4.2.1]nonan-3-yl-(2,5-dimethylpyrazol-3-yl)methanone
SMILESCc1cc(C(=O)N2CCC3CCC(C2)N3)n(C)n1
InChIInChI=1S/C13H20N4O/c1-9-7-12(16(2)15-9)13(18)17-6-5-10-3-4-11(8-17)14-10/h7,10-11,14H,3-6,8H2,1-2H3
InChIKeyAKXFAADFHKFSDS-UHFFFAOYSA-N
MW248.33 g/mol
LogP0.70
Rot. Bonds1

About 3,9-diazabicyclo[4.2.1]nonan-3-yl-(2,5-dimethylpyrazol-3-yl)methanone

3,9-diazabicyclo[4.2.1]nonan-3-yl-(2,5-dimethylpyrazol-3-yl)methanone (PubChem CID 81483265) has the molecular formula C13H20N4O and a molecular weight of 248.33 g/mol. Its IUPAC name is 3,9-diazabicyclo[4.2.1]nonan-3-yl-(2,5-dimethylpyrazol-3-yl)methanone.

Molecular Properties

Compound Name3,9-diazabicyclo[4.2.1]nonan-3-yl-(2,5-dimethylpyrazol-3-yl)methanone
PubChem CID81483265
Molecular FormulaC13H20N4O
Molecular Weight248.33 g/mol
Exact Mass248.16
IUPAC Name3,9-diazabicyclo[4.2.1]nonan-3-yl-(2,5-dimethylpyrazol-3-yl)methanone
SMILESCc1cc(C(=O)N2CCC3CCC(C2)N3)n(C)n1
InChIInChI=1S/C13H20N4O/c1-9-7-12(16(2)15-9)13(18)17-6-5-10-3-4-11(8-17)14-10/h7,10-11,14H,3-6,8H2,1-2H3
InChIKeyAKXFAADFHKFSDS-UHFFFAOYSA-N
XLogP0.70
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,9-diazabicyclo[4.2.1]nonan-3-yl-(2,5-dimethylpyrazol-3-yl)methanone?
The IUPAC name of 3,9-diazabicyclo[4.2.1]nonan-3-yl-(2,5-dimethylpyrazol-3-yl)methanone (CID 81483265) is 3,9-diazabicyclo[4.2.1]nonan-3-yl-(2,5-dimethylpyrazol-3-yl)methanone.
What is the SMILES notation for 3,9-diazabicyclo[4.2.1]nonan-3-yl-(2,5-dimethylpyrazol-3-yl)methanone?
The canonical SMILES for 3,9-diazabicyclo[4.2.1]nonan-3-yl-(2,5-dimethylpyrazol-3-yl)methanone is Cc1cc(C(=O)N2CCC3CCC(C2)N3)n(C)n1.
What is the InChIKey of 3,9-diazabicyclo[4.2.1]nonan-3-yl-(2,5-dimethylpyrazol-3-yl)methanone?
The InChIKey is AKXFAADFHKFSDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O/c1-9-7-12(16(2)15-9)13(18)17-6-5-10-3-4-11(8-17)14-10/h7,10-11,14H,3-6,8H2,1-2H3.
What are the key properties of 3,9-diazabicyclo[4.2.1]nonan-3-yl-(2,5-dimethylpyrazol-3-yl)methanone?
3,9-diazabicyclo[4.2.1]nonan-3-yl-(2,5-dimethylpyrazol-3-yl)methanone has a molecular weight of 248.33 g/mol, XLogP of 0.70, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,9-diazabicyclo[4.2.1]nonan-3-yl-(2,5-dimethylpyrazol-3-yl)methanone is sourced from PubChem (CID 81483265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).