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

C15H12F4N4OS — CID 90242161

IUPAC5-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one
SMILESCc1cc(F)c(-n2cnc3c(cnn3C)c2=O)cc1SCC(F)(F)F
InChIInChI=1S/C15H12F4N4OS/c1-8-3-10(16)11(4-12(8)25-6-15(17,18)19)23-7-20-13-9(14(23)24)5-21-22(13)2/h3-5,7H,6H2,1-2H3
InChIKeyJTYZFBTYHHKFMS-UHFFFAOYSA-N
MW372.35 g/mol
LogP3.22
Rot. Bonds3

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

5-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 90242161) has the molecular formula C15H12F4N4OS and a molecular weight of 372.35 g/mol. Its IUPAC name is 5-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one
PubChem CID90242161
Molecular FormulaC15H12F4N4OS
Molecular Weight372.35 g/mol
Exact Mass372.07
IUPAC Name5-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one
SMILESCc1cc(F)c(-n2cnc3c(cnn3C)c2=O)cc1SCC(F)(F)F
InChIInChI=1S/C15H12F4N4OS/c1-8-3-10(16)11(4-12(8)25-6-15(17,18)19)23-7-20-13-9(14(23)24)5-21-22(13)2/h3-5,7H,6H2,1-2H3
InChIKeyJTYZFBTYHHKFMS-UHFFFAOYSA-N
XLogP3.22
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.35
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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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)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
3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]propanamide
CID 24246241
5-[4-[2-(Dimethylamino)ethyl]phenyl]-1-methyl-6-(1-phenylethylsulfanyl)pyrazolo[5,4-d]pyrimidin-4-one
CID 164615012
5-[4-[(Dimethylamino)methyl]phenyl]-1-methyl-6-(1-phenylethylsulfanyl)pyrazolo[5,4-d]pyrimidin-4-one
CID 164619896
1-Tert-butyl-5-[[4-(trifluoromethylsulfanyl)phenyl]methyl]pyrazolo[5,4-d]pyrimidin-4-one
CID 53314950
N-[4-(difluoromethylsulfanyl)phenyl]-2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetamide
CID 17467505
1-Tert-butyl-5-[[2-(trifluoromethylsulfanyl)phenyl]methyl]pyrazolo[5,4-d]pyrimidin-4-one
CID 53314942

Frequently Asked Questions

What is the IUPAC name of 5-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 5-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one (CID 90242161) is 5-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 5-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 5-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one is Cc1cc(F)c(-n2cnc3c(cnn3C)c2=O)cc1SCC(F)(F)F.
What is the InChIKey of 5-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is JTYZFBTYHHKFMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F4N4OS/c1-8-3-10(16)11(4-12(8)25-6-15(17,18)19)23-7-20-13-9(14(23)24)5-21-22(13)2/h3-5,7H,6H2,1-2H3.
What are the key properties of 5-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one?
5-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 372.35 g/mol, XLogP of 3.22, 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-methylpyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 90242161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).