1-(oxan-3-yl)-6-[[2-(trifluoromethoxy)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one

C18H17F3N4O3 — CID 135908648

IUPAC1-(oxan-3-yl)-6-[[2-(trifluoromethoxy)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(Cc2ccccc2OC(F)(F)F)nc2c1cnn2C1CCCOC1
InChIInChI=1S/C18H17F3N4O3/c19-18(20,21)28-14-6-2-1-4-11(14)8-15-23-16-13(17(26)24-15)9-22-25(16)12-5-3-7-27-10-12/h1-2,4,6,9,12H,3,5,7-8,10H2,(H,23,24,26)
InChIKeyMCYKSGBTYSEZLU-UHFFFAOYSA-N
MW394.35 g/mol
LogP2.96
Rot. Bonds4

About 1-(oxan-3-yl)-6-[[2-(trifluoromethoxy)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one

1-(oxan-3-yl)-6-[[2-(trifluoromethoxy)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 135908648) has the molecular formula C18H17F3N4O3 and a molecular weight of 394.35 g/mol. Its IUPAC name is 1-(oxan-3-yl)-6-[[2-(trifluoromethoxy)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-(oxan-3-yl)-6-[[2-(trifluoromethoxy)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID135908648
Molecular FormulaC18H17F3N4O3
Molecular Weight394.35 g/mol
Exact Mass394.13
IUPAC Name1-(oxan-3-yl)-6-[[2-(trifluoromethoxy)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(Cc2ccccc2OC(F)(F)F)nc2c1cnn2C1CCCOC1
InChIInChI=1S/C18H17F3N4O3/c19-18(20,21)28-14-6-2-1-4-11(14)8-15-23-16-13(17(26)24-15)9-22-25(16)12-5-3-7-27-10-12/h1-2,4,6,9,12H,3,5,7-8,10H2,(H,23,24,26)
InChIKeyMCYKSGBTYSEZLU-UHFFFAOYSA-N
XLogP2.96
TPSA82.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.35
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(oxan-3-yl)-6-[[2-(trifluoromethoxy)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 1-(oxan-3-yl)-6-[[2-(trifluoromethoxy)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 135908648) is 1-(oxan-3-yl)-6-[[2-(trifluoromethoxy)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 1-(oxan-3-yl)-6-[[2-(trifluoromethoxy)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 1-(oxan-3-yl)-6-[[2-(trifluoromethoxy)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one is O=c1[nH]c(Cc2ccccc2OC(F)(F)F)nc2c1cnn2C1CCCOC1.
What is the InChIKey of 1-(oxan-3-yl)-6-[[2-(trifluoromethoxy)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is MCYKSGBTYSEZLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N4O3/c19-18(20,21)28-14-6-2-1-4-11(14)8-15-23-16-13(17(26)24-15)9-22-25(16)12-5-3-7-27-10-12/h1-2,4,6,9,12H,3,5,7-8,10H2,(H,23,24,26).
What are the key properties of 1-(oxan-3-yl)-6-[[2-(trifluoromethoxy)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
1-(oxan-3-yl)-6-[[2-(trifluoromethoxy)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 394.35 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxan-3-yl)-6-[[2-(trifluoromethoxy)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 135908648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).