3-(2-methylpropyl)-1-(trideuteriomethyl)pyrazin-2-one

C9H14N2O — CID 131708586

IUPAC3-(2-methylpropyl)-1-(trideuteriomethyl)pyrazin-2-one
SMILES[2H]C([2H])([2H])n1ccnc(CC(C)C)c1=O
InChIInChI=1S/C9H14N2O/c1-7(2)6-8-9(12)11(3)5-4-10-8/h4-5,7H,6H2,1-3H3/i3D3
InChIKeyTZUVQXWVTMFJMV-HPRDVNIFSA-N
MW169.24 g/mol
LogP0.98
Rot. Bonds3

About 3-(2-methylpropyl)-1-(trideuteriomethyl)pyrazin-2-one

3-(2-methylpropyl)-1-(trideuteriomethyl)pyrazin-2-one (PubChem CID 131708586) has the molecular formula C9H14N2O and a molecular weight of 169.24 g/mol. Its IUPAC name is 3-(2-methylpropyl)-1-(trideuteriomethyl)pyrazin-2-one.

Molecular Properties

Compound Name3-(2-methylpropyl)-1-(trideuteriomethyl)pyrazin-2-one
PubChem CID131708586
Molecular FormulaC9H14N2O
Molecular Weight169.24 g/mol
Exact Mass169.13
IUPAC Name3-(2-methylpropyl)-1-(trideuteriomethyl)pyrazin-2-one
SMILES[2H]C([2H])([2H])n1ccnc(CC(C)C)c1=O
InChIInChI=1S/C9H14N2O/c1-7(2)6-8-9(12)11(3)5-4-10-8/h4-5,7H,6H2,1-3H3/i3D3
InChIKeyTZUVQXWVTMFJMV-HPRDVNIFSA-N
XLogP0.98
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.24
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methylpropyl)-1-(trideuteriomethyl)pyrazin-2-one?
The IUPAC name of 3-(2-methylpropyl)-1-(trideuteriomethyl)pyrazin-2-one (CID 131708586) is 3-(2-methylpropyl)-1-(trideuteriomethyl)pyrazin-2-one.
What is the SMILES notation for 3-(2-methylpropyl)-1-(trideuteriomethyl)pyrazin-2-one?
The canonical SMILES for 3-(2-methylpropyl)-1-(trideuteriomethyl)pyrazin-2-one is [2H]C([2H])([2H])n1ccnc(CC(C)C)c1=O.
What is the InChIKey of 3-(2-methylpropyl)-1-(trideuteriomethyl)pyrazin-2-one?
The InChIKey is TZUVQXWVTMFJMV-HPRDVNIFSA-N. The full InChI is InChI=1S/C9H14N2O/c1-7(2)6-8-9(12)11(3)5-4-10-8/h4-5,7H,6H2,1-3H3/i3D3.
What are the key properties of 3-(2-methylpropyl)-1-(trideuteriomethyl)pyrazin-2-one?
3-(2-methylpropyl)-1-(trideuteriomethyl)pyrazin-2-one has a molecular weight of 169.24 g/mol, XLogP of 0.98, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpropyl)-1-(trideuteriomethyl)pyrazin-2-one is sourced from PubChem (CID 131708586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).