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

C7H5F3N4O — CID 175523841

IUPAC1-(1,2,2-trifluoroethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one
SMILESO=c1[nH]cnc2cnn(C(F)C(F)F)c12
InChIInChI=1S/C7H5F3N4O/c8-5(9)6(10)14-4-3(1-13-14)11-2-12-7(4)15/h1-2,5-6H,(H,11,12,15)
InChIKeyBPHVOQMOQLBVFR-UHFFFAOYSA-N
MW218.14 g/mol
LogP0.85
Rot. Bonds2

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

1-(1,2,2-trifluoroethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one (PubChem CID 175523841) has the molecular formula C7H5F3N4O and a molecular weight of 218.14 g/mol. Its IUPAC name is 1-(1,2,2-trifluoroethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name1-(1,2,2-trifluoroethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one
PubChem CID175523841
Molecular FormulaC7H5F3N4O
Molecular Weight218.14 g/mol
Exact Mass218.04
IUPAC Name1-(1,2,2-trifluoroethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one
SMILESO=c1[nH]cnc2cnn(C(F)C(F)F)c12
InChIInChI=1S/C7H5F3N4O/c8-5(9)6(10)14-4-3(1-13-14)11-2-12-7(4)15/h1-2,5-6H,(H,11,12,15)
InChIKeyBPHVOQMOQLBVFR-UHFFFAOYSA-N
XLogP0.85
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.14
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1,2,2-trifluoroethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 1-(1,2,2-trifluoroethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one (CID 175523841) is 1-(1,2,2-trifluoroethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 1-(1,2,2-trifluoroethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 1-(1,2,2-trifluoroethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one is O=c1[nH]cnc2cnn(C(F)C(F)F)c12.
What is the InChIKey of 1-(1,2,2-trifluoroethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one?
The InChIKey is BPHVOQMOQLBVFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5F3N4O/c8-5(9)6(10)14-4-3(1-13-14)11-2-12-7(4)15/h1-2,5-6H,(H,11,12,15).
What are the key properties of 1-(1,2,2-trifluoroethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one?
1-(1,2,2-trifluoroethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one has a molecular weight of 218.14 g/mol, XLogP of 0.85, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2,2-trifluoroethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 175523841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).