1-(oxolan-3-yl)-6-(3,3,3-trifluoro-2-methylpropyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one

C13H15F3N4O2 — CID 135908633

IUPAC1-(oxolan-3-yl)-6-(3,3,3-trifluoro-2-methylpropyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCC(Cc1nc2c(cnn2C2CCOC2)c(=O)[nH]1)C(F)(F)F
InChIInChI=1S/C13H15F3N4O2/c1-7(13(14,15)16)4-10-18-11-9(12(21)19-10)5-17-20(11)8-2-3-22-6-8/h5,7-8H,2-4,6H2,1H3,(H,18,19,21)
InChIKeyKJFSJPMIWVQNPR-UHFFFAOYSA-N
MW316.28 g/mol
LogP1.82
Rot. Bonds3

About 1-(oxolan-3-yl)-6-(3,3,3-trifluoro-2-methylpropyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one

1-(oxolan-3-yl)-6-(3,3,3-trifluoro-2-methylpropyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 135908633) has the molecular formula C13H15F3N4O2 and a molecular weight of 316.28 g/mol. Its IUPAC name is 1-(oxolan-3-yl)-6-(3,3,3-trifluoro-2-methylpropyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-(oxolan-3-yl)-6-(3,3,3-trifluoro-2-methylpropyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID135908633
Molecular FormulaC13H15F3N4O2
Molecular Weight316.28 g/mol
Exact Mass316.11
IUPAC Name1-(oxolan-3-yl)-6-(3,3,3-trifluoro-2-methylpropyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCC(Cc1nc2c(cnn2C2CCOC2)c(=O)[nH]1)C(F)(F)F
InChIInChI=1S/C13H15F3N4O2/c1-7(13(14,15)16)4-10-18-11-9(12(21)19-10)5-17-20(11)8-2-3-22-6-8/h5,7-8H,2-4,6H2,1H3,(H,18,19,21)
InChIKeyKJFSJPMIWVQNPR-UHFFFAOYSA-N
XLogP1.82
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.28
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(oxan-4-yl)-6-(3,3,3-trifluoropropyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135908588
1-(oxan-4-yl)-6-(oxetan-3-ylmethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137255798
1-[(Z)-but-2-enyl]-6-(3,3,3-trifluoro-2-methylpropyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 142964100
6-[(2-methylphenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135908672
1-(oxan-4-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135908626
6-[(3,5-dichlorophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135908596
6-[(3-methoxy-2-pyridinyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135908630
6-[(2-bromophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135908546
1-(oxan-4-yl)-6-[(2-pyrrol-1-ylphenyl)methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135912143
1-(oxan-4-yl)-6-[[2-(1H-pyrazol-5-yl)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135912172
1-(oxan-4-yl)-6-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135912138
1-(oxan-4-yl)-6-[(1R)-1-(3-pyrazin-2-ylazetidin-1-yl)ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135873847

Frequently Asked Questions

What is the IUPAC name of 1-(oxolan-3-yl)-6-(3,3,3-trifluoro-2-methylpropyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 1-(oxolan-3-yl)-6-(3,3,3-trifluoro-2-methylpropyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 135908633) is 1-(oxolan-3-yl)-6-(3,3,3-trifluoro-2-methylpropyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 1-(oxolan-3-yl)-6-(3,3,3-trifluoro-2-methylpropyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 1-(oxolan-3-yl)-6-(3,3,3-trifluoro-2-methylpropyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is CC(Cc1nc2c(cnn2C2CCOC2)c(=O)[nH]1)C(F)(F)F.
What is the InChIKey of 1-(oxolan-3-yl)-6-(3,3,3-trifluoro-2-methylpropyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is KJFSJPMIWVQNPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N4O2/c1-7(13(14,15)16)4-10-18-11-9(12(21)19-10)5-17-20(11)8-2-3-22-6-8/h5,7-8H,2-4,6H2,1H3,(H,18,19,21).
What are the key properties of 1-(oxolan-3-yl)-6-(3,3,3-trifluoro-2-methylpropyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
1-(oxolan-3-yl)-6-(3,3,3-trifluoro-2-methylpropyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 316.28 g/mol, XLogP of 1.82, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxolan-3-yl)-6-(3,3,3-trifluoro-2-methylpropyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 135908633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).