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

C16H11F7N4OS — CID 90242215

IUPAC5-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrazolo[5,4-d]pyrimidin-4-one
SMILESCc1cc(F)c(-n2c(C(F)(F)F)nc3c(cnn3C)c2=O)cc1SCC(F)(F)F
InChIInChI=1S/C16H11F7N4OS/c1-7-3-9(17)10(4-11(7)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
InChIKeyPDSNDLFOOUICLN-UHFFFAOYSA-N
MW440.34 g/mol
LogP4.24
Rot. Bonds3

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

5-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 90242215) has the molecular formula C16H11F7N4OS and a molecular weight of 440.34 g/mol. Its IUPAC name is 5-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID90242215
Molecular FormulaC16H11F7N4OS
Molecular Weight440.34 g/mol
Exact Mass440.05
IUPAC Name5-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrazolo[5,4-d]pyrimidin-4-one
SMILESCc1cc(F)c(-n2c(C(F)(F)F)nc3c(cnn3C)c2=O)cc1SCC(F)(F)F
InChIInChI=1S/C16H11F7N4OS/c1-7-3-9(17)10(4-11(7)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
InChIKeyPDSNDLFOOUICLN-UHFFFAOYSA-N
XLogP4.24
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.34
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-methyl-5-phenyl-6-{[(1R)-1-phenylethyl]sulfanyl}-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
CID 132259554
6-[(3-Fluorophenyl)methylsulfanyl]-2-methyl-5-phenylpyrazolo[3,4-d]pyrimidin-4-one
CID 132258587
6-[(3-Fluorophenyl)methylsulfanyl]-2-methyl-5-(2-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-one
CID 132258626
6-[(3-Fluorophenyl)methylsulfanyl]-1-methyl-5-phenylpyrazolo[5,4-d]pyrimidin-4-one
CID 132258961
1-Methyl-5-phenyl-6-(1-phenylpropylsulfanyl)pyrazolo[5,4-d]pyrimidin-4-one
CID 132259118
1-Methyl-5-phenyl-6-(1-phenylethylsulfanyl)pyrazolo[5,4-d]pyrimidin-4-one
CID 132259264
6-[1-(3-Fluorophenyl)ethylsulfanyl]-1-methyl-5-phenylpyrazolo[5,4-d]pyrimidin-4-one
CID 132259456
6-[(3-Fluorophenyl)methylsulfanyl]-1-methyl-5-(2-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-one
CID 132259740
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
1-(Cyclopropylmethyl)-6-[(3-fluorophenyl)methylsulfanyl]-5-phenylpyrazolo[5,4-d]pyrimidin-4-one
CID 139413701
1-methyl-5-phenyl-6-[(1S)-1-phenylethyl]sulfanylpyrazolo[5,4-d]pyrimidin-4-one
CID 132259489

Frequently Asked Questions

What is the IUPAC name of 5-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)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-trifluoroethylsulfanyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrazolo[5,4-d]pyrimidin-4-one (CID 90242215) is 5-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)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-trifluoroethylsulfanyl)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-trifluoroethylsulfanyl)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)cc1SCC(F)(F)F.
What is the InChIKey of 5-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is PDSNDLFOOUICLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F7N4OS/c1-7-3-9(17)10(4-11(7)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-trifluoroethylsulfanyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrazolo[5,4-d]pyrimidin-4-one?
5-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 440.34 g/mol, XLogP of 4.24, 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-trifluoroethylsulfanyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 90242215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).