4-methyl-6-[1-(methylaminooxy)ethyl]-1-(2,2,2-trifluoroethyl)pyrazolo[4,5-d]pyrimidine-5,7-dione

C11H14F3N5O3 — CID 134382200

IUPAC4-methyl-6-[1-(methylaminooxy)ethyl]-1-(2,2,2-trifluoroethyl)pyrazolo[4,5-d]pyrimidine-5,7-dione
SMILESCNOC(C)n1c(=O)c2c(cnn2CC(F)(F)F)n(C)c1=O
InChIInChI=1S/C11H14F3N5O3/c1-6(22-15-2)19-9(20)8-7(17(3)10(19)21)4-16-18(8)5-11(12,13)14/h4,6,15H,5H2,1-3H3
InChIKeyLGKSZCUGGKLUHS-UHFFFAOYSA-N
MW321.26 g/mol
LogP0.13
Rot. Bonds4

About 4-methyl-6-[1-(methylaminooxy)ethyl]-1-(2,2,2-trifluoroethyl)pyrazolo[4,5-d]pyrimidine-5,7-dione

4-methyl-6-[1-(methylaminooxy)ethyl]-1-(2,2,2-trifluoroethyl)pyrazolo[4,5-d]pyrimidine-5,7-dione (PubChem CID 134382200) has the molecular formula C11H14F3N5O3 and a molecular weight of 321.26 g/mol. Its IUPAC name is 4-methyl-6-[1-(methylaminooxy)ethyl]-1-(2,2,2-trifluoroethyl)pyrazolo[4,5-d]pyrimidine-5,7-dione.

Molecular Properties

Compound Name4-methyl-6-[1-(methylaminooxy)ethyl]-1-(2,2,2-trifluoroethyl)pyrazolo[4,5-d]pyrimidine-5,7-dione
PubChem CID134382200
Molecular FormulaC11H14F3N5O3
Molecular Weight321.26 g/mol
Exact Mass321.10
IUPAC Name4-methyl-6-[1-(methylaminooxy)ethyl]-1-(2,2,2-trifluoroethyl)pyrazolo[4,5-d]pyrimidine-5,7-dione
SMILESCNOC(C)n1c(=O)c2c(cnn2CC(F)(F)F)n(C)c1=O
InChIInChI=1S/C11H14F3N5O3/c1-6(22-15-2)19-9(20)8-7(17(3)10(19)21)4-16-18(8)5-11(12,13)14/h4,6,15H,5H2,1-3H3
InChIKeyLGKSZCUGGKLUHS-UHFFFAOYSA-N
XLogP0.13
TPSA83.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.26
LogP ≤ 50.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-6-[1-(methylaminooxy)ethyl]-1-(2,2,2-trifluoroethyl)pyrazolo[4,5-d]pyrimidine-5,7-dione?
The IUPAC name of 4-methyl-6-[1-(methylaminooxy)ethyl]-1-(2,2,2-trifluoroethyl)pyrazolo[4,5-d]pyrimidine-5,7-dione (CID 134382200) is 4-methyl-6-[1-(methylaminooxy)ethyl]-1-(2,2,2-trifluoroethyl)pyrazolo[4,5-d]pyrimidine-5,7-dione.
What is the SMILES notation for 4-methyl-6-[1-(methylaminooxy)ethyl]-1-(2,2,2-trifluoroethyl)pyrazolo[4,5-d]pyrimidine-5,7-dione?
The canonical SMILES for 4-methyl-6-[1-(methylaminooxy)ethyl]-1-(2,2,2-trifluoroethyl)pyrazolo[4,5-d]pyrimidine-5,7-dione is CNOC(C)n1c(=O)c2c(cnn2CC(F)(F)F)n(C)c1=O.
What is the InChIKey of 4-methyl-6-[1-(methylaminooxy)ethyl]-1-(2,2,2-trifluoroethyl)pyrazolo[4,5-d]pyrimidine-5,7-dione?
The InChIKey is LGKSZCUGGKLUHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3N5O3/c1-6(22-15-2)19-9(20)8-7(17(3)10(19)21)4-16-18(8)5-11(12,13)14/h4,6,15H,5H2,1-3H3.
What are the key properties of 4-methyl-6-[1-(methylaminooxy)ethyl]-1-(2,2,2-trifluoroethyl)pyrazolo[4,5-d]pyrimidine-5,7-dione?
4-methyl-6-[1-(methylaminooxy)ethyl]-1-(2,2,2-trifluoroethyl)pyrazolo[4,5-d]pyrimidine-5,7-dione has a molecular weight of 321.26 g/mol, XLogP of 0.13, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-6-[1-(methylaminooxy)ethyl]-1-(2,2,2-trifluoroethyl)pyrazolo[4,5-d]pyrimidine-5,7-dione is sourced from PubChem (CID 134382200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).