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

C7H5F3N4O — CID 167236129

IUPAC1-(2,2,2-trifluoroethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one
SMILESO=c1[nH]cnc2cnn(CC(F)(F)F)c12
InChIInChI=1S/C7H5F3N4O/c8-7(9,10)2-14-5-4(1-13-14)11-3-12-6(5)15/h1,3H,2H2,(H,11,12,15)
InChIKeyHOABEXSMVOETGP-UHFFFAOYSA-N
MW218.14 g/mol
LogP0.68
Rot. Bonds1

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

1-(2,2,2-trifluoroethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one (PubChem CID 167236129) has the molecular formula C7H5F3N4O and a molecular weight of 218.14 g/mol. Its IUPAC name is 1-(2,2,2-trifluoroethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name1-(2,2,2-trifluoroethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one
PubChem CID167236129
Molecular FormulaC7H5F3N4O
Molecular Weight218.14 g/mol
Exact Mass218.04
IUPAC Name1-(2,2,2-trifluoroethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one
SMILESO=c1[nH]cnc2cnn(CC(F)(F)F)c12
InChIInChI=1S/C7H5F3N4O/c8-7(9,10)2-14-5-4(1-13-14)11-3-12-6(5)15/h1,3H,2H2,(H,11,12,15)
InChIKeyHOABEXSMVOETGP-UHFFFAOYSA-N
XLogP0.68
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.14
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2,2-trifluoroethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 1-(2,2,2-trifluoroethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one (CID 167236129) is 1-(2,2,2-trifluoroethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 1-(2,2,2-trifluoroethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 1-(2,2,2-trifluoroethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one is O=c1[nH]cnc2cnn(CC(F)(F)F)c12.
What is the InChIKey of 1-(2,2,2-trifluoroethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one?
The InChIKey is HOABEXSMVOETGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5F3N4O/c8-7(9,10)2-14-5-4(1-13-14)11-3-12-6(5)15/h1,3H,2H2,(H,11,12,15).
What are the key properties of 1-(2,2,2-trifluoroethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one?
1-(2,2,2-trifluoroethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one has a molecular weight of 218.14 g/mol, XLogP of 0.68, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2,2-trifluoroethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 167236129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).