3-bromo-1-(2,2,2-trifluoroethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one

C7H4BrF3N4O — CID 170695416

IUPAC3-bromo-1-(2,2,2-trifluoroethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one
SMILESO=c1[nH]cnc2c(Br)nn(CC(F)(F)F)c12
InChIInChI=1S/C7H4BrF3N4O/c8-5-3-4(6(16)13-2-12-3)15(14-5)1-7(9,10)11/h2H,1H2,(H,12,13,16)
InChIKeyKXUYTOFNAZZLJW-UHFFFAOYSA-N
MW297.03 g/mol
LogP1.44
Rot. Bonds1

About 3-bromo-1-(2,2,2-trifluoroethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one

3-bromo-1-(2,2,2-trifluoroethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one (PubChem CID 170695416) has the molecular formula C7H4BrF3N4O and a molecular weight of 297.03 g/mol. Its IUPAC name is 3-bromo-1-(2,2,2-trifluoroethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name3-bromo-1-(2,2,2-trifluoroethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one
PubChem CID170695416
Molecular FormulaC7H4BrF3N4O
Molecular Weight297.03 g/mol
Exact Mass295.95
IUPAC Name3-bromo-1-(2,2,2-trifluoroethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one
SMILESO=c1[nH]cnc2c(Br)nn(CC(F)(F)F)c12
InChIInChI=1S/C7H4BrF3N4O/c8-5-3-4(6(16)13-2-12-3)15(14-5)1-7(9,10)11/h2H,1H2,(H,12,13,16)
InChIKeyKXUYTOFNAZZLJW-UHFFFAOYSA-N
XLogP1.44
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.03
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-(2,2,2-trifluoroethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 3-bromo-1-(2,2,2-trifluoroethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one (CID 170695416) is 3-bromo-1-(2,2,2-trifluoroethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 3-bromo-1-(2,2,2-trifluoroethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 3-bromo-1-(2,2,2-trifluoroethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one is O=c1[nH]cnc2c(Br)nn(CC(F)(F)F)c12.
What is the InChIKey of 3-bromo-1-(2,2,2-trifluoroethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one?
The InChIKey is KXUYTOFNAZZLJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4BrF3N4O/c8-5-3-4(6(16)13-2-12-3)15(14-5)1-7(9,10)11/h2H,1H2,(H,12,13,16).
What are the key properties of 3-bromo-1-(2,2,2-trifluoroethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one?
3-bromo-1-(2,2,2-trifluoroethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one has a molecular weight of 297.03 g/mol, XLogP of 1.44, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-(2,2,2-trifluoroethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 170695416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).