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

C16H14F4N4OS — CID 90242232

IUPAC5-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-one
SMILESCc1cc(F)c(-n2c(C)nc3c(cnn3C)c2=O)cc1SCC(F)(F)F
InChIInChI=1S/C16H14F4N4OS/c1-8-4-11(17)12(5-13(8)26-7-16(18,19)20)24-9(2)22-14-10(15(24)25)6-21-23(14)3/h4-6H,7H2,1-3H3
InChIKeyVXWVDKSHMYLNEN-UHFFFAOYSA-N
MW386.37 g/mol
LogP3.53
Rot. Bonds3

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

5-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 90242232) has the molecular formula C16H14F4N4OS and a molecular weight of 386.37 g/mol. Its IUPAC name is 5-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-one
PubChem CID90242232
Molecular FormulaC16H14F4N4OS
Molecular Weight386.37 g/mol
Exact Mass386.08
IUPAC Name5-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-one
SMILESCc1cc(F)c(-n2c(C)nc3c(cnn3C)c2=O)cc1SCC(F)(F)F
InChIInChI=1S/C16H14F4N4OS/c1-8-4-11(17)12(5-13(8)26-7-16(18,19)20)24-9(2)22-14-10(15(24)25)6-21-23(14)3/h4-6H,7H2,1-3H3
InChIKeyVXWVDKSHMYLNEN-UHFFFAOYSA-N
XLogP3.53
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.37
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-one with MolForge

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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-methyl-5-phenyl-6-[(1S)-1-phenylethyl]sulfanylpyrazolo[5,4-d]pyrimidin-4-one
CID 132259489
3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]propanamide
CID 24246241

Frequently Asked Questions

What is the IUPAC name of 5-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 5-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-one (CID 90242232) is 5-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 5-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 5-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-one is Cc1cc(F)c(-n2c(C)nc3c(cnn3C)c2=O)cc1SCC(F)(F)F.
What is the InChIKey of 5-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is VXWVDKSHMYLNEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F4N4OS/c1-8-4-11(17)12(5-13(8)26-7-16(18,19)20)24-9(2)22-14-10(15(24)25)6-21-23(14)3/h4-6H,7H2,1-3H3.
What are the key properties of 5-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-one?
5-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 386.37 g/mol, XLogP of 3.53, 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]-1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 90242232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).