3-pentan-3-yl-5-(trifluoromethyl)-1H-imidazo[4,5-b]pyrazin-2-one

C11H13F3N4O — CID 24815250

IUPAC3-pentan-3-yl-5-(trifluoromethyl)-1H-imidazo[4,5-b]pyrazin-2-one
SMILESCCC(CC)n1c(=O)[nH]c2ncc(C(F)(F)F)nc21
InChIInChI=1S/C11H13F3N4O/c1-3-6(4-2)18-9-8(17-10(18)19)15-5-7(16-9)11(12,13)14/h5-6H,3-4H2,1-2H3,(H,15,17,19)
InChIKeyTUPQQYNBJJLKFQ-UHFFFAOYSA-N
MW274.25 g/mol
LogP2.50
Rot. Bonds3

About 3-pentan-3-yl-5-(trifluoromethyl)-1H-imidazo[4,5-b]pyrazin-2-one

3-pentan-3-yl-5-(trifluoromethyl)-1H-imidazo[4,5-b]pyrazin-2-one (PubChem CID 24815250) has the molecular formula C11H13F3N4O and a molecular weight of 274.25 g/mol. Its IUPAC name is 3-pentan-3-yl-5-(trifluoromethyl)-1H-imidazo[4,5-b]pyrazin-2-one.

Molecular Properties

Compound Name3-pentan-3-yl-5-(trifluoromethyl)-1H-imidazo[4,5-b]pyrazin-2-one
PubChem CID24815250
Molecular FormulaC11H13F3N4O
Molecular Weight274.25 g/mol
Exact Mass274.10
IUPAC Name3-pentan-3-yl-5-(trifluoromethyl)-1H-imidazo[4,5-b]pyrazin-2-one
SMILESCCC(CC)n1c(=O)[nH]c2ncc(C(F)(F)F)nc21
InChIInChI=1S/C11H13F3N4O/c1-3-6(4-2)18-9-8(17-10(18)19)15-5-7(16-9)11(12,13)14/h5-6H,3-4H2,1-2H3,(H,15,17,19)
InChIKeyTUPQQYNBJJLKFQ-UHFFFAOYSA-N
XLogP2.50
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.25
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-pentan-3-yl-5-(trifluoromethyl)-1H-imidazo[4,5-b]pyrazin-2-one?
The IUPAC name of 3-pentan-3-yl-5-(trifluoromethyl)-1H-imidazo[4,5-b]pyrazin-2-one (CID 24815250) is 3-pentan-3-yl-5-(trifluoromethyl)-1H-imidazo[4,5-b]pyrazin-2-one.
What is the SMILES notation for 3-pentan-3-yl-5-(trifluoromethyl)-1H-imidazo[4,5-b]pyrazin-2-one?
The canonical SMILES for 3-pentan-3-yl-5-(trifluoromethyl)-1H-imidazo[4,5-b]pyrazin-2-one is CCC(CC)n1c(=O)[nH]c2ncc(C(F)(F)F)nc21.
What is the InChIKey of 3-pentan-3-yl-5-(trifluoromethyl)-1H-imidazo[4,5-b]pyrazin-2-one?
The InChIKey is TUPQQYNBJJLKFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N4O/c1-3-6(4-2)18-9-8(17-10(18)19)15-5-7(16-9)11(12,13)14/h5-6H,3-4H2,1-2H3,(H,15,17,19).
What are the key properties of 3-pentan-3-yl-5-(trifluoromethyl)-1H-imidazo[4,5-b]pyrazin-2-one?
3-pentan-3-yl-5-(trifluoromethyl)-1H-imidazo[4,5-b]pyrazin-2-one has a molecular weight of 274.25 g/mol, XLogP of 2.50, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pentan-3-yl-5-(trifluoromethyl)-1H-imidazo[4,5-b]pyrazin-2-one is sourced from PubChem (CID 24815250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).