1-methyl-3-(2,2,2-trifluoroethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one

C8H7F3N4O — CID 154574856

IUPAC1-methyl-3-(2,2,2-trifluoroethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCn1nc(CC(F)(F)F)c2c(=O)[nH]cnc21
InChIInChI=1S/C8H7F3N4O/c1-15-6-5(7(16)13-3-12-6)4(14-15)2-8(9,10)11/h3H,2H2,1H3,(H,12,13,16)
InChIKeyFICGRQPFFANOJQ-UHFFFAOYSA-N
MW232.16 g/mol
LogP0.76
Rot. Bonds1

About 1-methyl-3-(2,2,2-trifluoroethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one

1-methyl-3-(2,2,2-trifluoroethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 154574856) has the molecular formula C8H7F3N4O and a molecular weight of 232.16 g/mol. Its IUPAC name is 1-methyl-3-(2,2,2-trifluoroethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-methyl-3-(2,2,2-trifluoroethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID154574856
Molecular FormulaC8H7F3N4O
Molecular Weight232.16 g/mol
Exact Mass232.06
IUPAC Name1-methyl-3-(2,2,2-trifluoroethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCn1nc(CC(F)(F)F)c2c(=O)[nH]cnc21
InChIInChI=1S/C8H7F3N4O/c1-15-6-5(7(16)13-3-12-6)4(14-15)2-8(9,10)11/h3H,2H2,1H3,(H,12,13,16)
InChIKeyFICGRQPFFANOJQ-UHFFFAOYSA-N
XLogP0.76
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.16
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(2,2,2-trifluoroethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 1-methyl-3-(2,2,2-trifluoroethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 154574856) is 1-methyl-3-(2,2,2-trifluoroethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 1-methyl-3-(2,2,2-trifluoroethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 1-methyl-3-(2,2,2-trifluoroethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is Cn1nc(CC(F)(F)F)c2c(=O)[nH]cnc21.
What is the InChIKey of 1-methyl-3-(2,2,2-trifluoroethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is FICGRQPFFANOJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F3N4O/c1-15-6-5(7(16)13-3-12-6)4(14-15)2-8(9,10)11/h3H,2H2,1H3,(H,12,13,16).
What are the key properties of 1-methyl-3-(2,2,2-trifluoroethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
1-methyl-3-(2,2,2-trifluoroethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 232.16 g/mol, XLogP of 0.76, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(2,2,2-trifluoroethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 154574856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).