5-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrazolo[5,4-d]pyrimidin-4-one

C16H11F7N4O2S — CID 90242280

IUPAC5-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrazolo[5,4-d]pyrimidin-4-one
SMILESCc1cc(F)c(-n2c(C(F)(F)F)nc3c(cnn3C)c2=O)cc1S(=O)CC(F)(F)F
InChIInChI=1S/C16H11F7N4O2S/c1-7-3-9(17)10(4-11(7)30(29)6-15(18,19)20)27-13(28)8-5-24-26(2)12(8)25-14(27)16(21,22)23/h3-5H,6H2,1-2H3
InChIKeyIDHJYSVIHFZMFK-UHFFFAOYSA-N
MW456.34 g/mol
LogP3.26
Rot. Bonds3

About 5-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrazolo[5,4-d]pyrimidin-4-one

5-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 90242280) has the molecular formula C16H11F7N4O2S and a molecular weight of 456.34 g/mol. Its IUPAC name is 5-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID90242280
Molecular FormulaC16H11F7N4O2S
Molecular Weight456.34 g/mol
Exact Mass456.05
IUPAC Name5-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrazolo[5,4-d]pyrimidin-4-one
SMILESCc1cc(F)c(-n2c(C(F)(F)F)nc3c(cnn3C)c2=O)cc1S(=O)CC(F)(F)F
InChIInChI=1S/C16H11F7N4O2S/c1-7-3-9(17)10(4-11(7)30(29)6-15(18,19)20)27-13(28)8-5-24-26(2)12(8)25-14(27)16(21,22)23/h3-5H,6H2,1-2H3
InChIKeyIDHJYSVIHFZMFK-UHFFFAOYSA-N
XLogP3.26
TPSA69.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.34
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

6-[(3-Fluorophenyl)methylsulfanyl]-2-methyl-5-phenylpyrazolo[3,4-d]pyrimidin-4-one
CID 132258587
6-[(3-Fluorophenyl)methylsulfanyl]-1-methyl-5-phenylpyrazolo[5,4-d]pyrimidin-4-one
CID 132258961
6-[1-(3-Fluorophenyl)ethylsulfanyl]-1-methyl-5-phenylpyrazolo[5,4-d]pyrimidin-4-one
CID 132259456
6-[(3-Fluorophenyl)sulfanylmethyl]-1-methyl-5-phenylpyrazolo[5,4-d]pyrimidin-4-one
CID 132259874
5-(2-Fluorophenyl)-6-[(3-fluorophenyl)methylsulfanyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one
CID 132260347
3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]propanamide
CID 24246241
1-Tert-butyl-5-[[2-(trifluoromethylsulfanyl)phenyl]methyl]pyrazolo[5,4-d]pyrimidin-4-one
CID 53314942
5-[2-Fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-one
CID 90241465
5-[2-Fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-one
CID 90242012
5-[2-Fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-one
CID 90242161
3-[2-Fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-7-methylpyrazolo[3,4-d]triazin-4-one
CID 90242206
5-[2-Fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-4-one
CID 90242215

Frequently Asked Questions

What is the IUPAC name of 5-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 5-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrazolo[5,4-d]pyrimidin-4-one (CID 90242280) is 5-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 5-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 5-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrazolo[5,4-d]pyrimidin-4-one is Cc1cc(F)c(-n2c(C(F)(F)F)nc3c(cnn3C)c2=O)cc1S(=O)CC(F)(F)F.
What is the InChIKey of 5-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is IDHJYSVIHFZMFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F7N4O2S/c1-7-3-9(17)10(4-11(7)30(29)6-15(18,19)20)27-13(28)8-5-24-26(2)12(8)25-14(27)16(21,22)23/h3-5H,6H2,1-2H3.
What are the key properties of 5-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrazolo[5,4-d]pyrimidin-4-one?
5-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 456.34 g/mol, XLogP of 3.26, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 90242280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).