1-methyl-3-methylsulfanyl-5-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]pyrazolo[5,4-d]pyrimidin-4-one

C10H11F3N4O2S — CID 99777708

IUPAC1-methyl-3-methylsulfanyl-5-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]pyrazolo[5,4-d]pyrimidin-4-one
SMILESCSc1nn(C)c2ncn(C[C@@H](O)C(F)(F)F)c(=O)c12
InChIInChI=1S/C10H11F3N4O2S/c1-16-7-6(8(15-16)20-2)9(19)17(4-14-7)3-5(18)10(11,12)13/h4-5,18H,3H2,1-2H3/t5-/m1/s1
InChIKeyWFCJAMFKSOLZJG-RXMQYKEDSA-N
MW308.29 g/mol
LogP0.78
Rot. Bonds3

About 1-methyl-3-methylsulfanyl-5-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]pyrazolo[5,4-d]pyrimidin-4-one

1-methyl-3-methylsulfanyl-5-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 99777708) has the molecular formula C10H11F3N4O2S and a molecular weight of 308.29 g/mol. Its IUPAC name is 1-methyl-3-methylsulfanyl-5-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-methyl-3-methylsulfanyl-5-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID99777708
Molecular FormulaC10H11F3N4O2S
Molecular Weight308.29 g/mol
Exact Mass308.06
IUPAC Name1-methyl-3-methylsulfanyl-5-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]pyrazolo[5,4-d]pyrimidin-4-one
SMILESCSc1nn(C)c2ncn(C[C@@H](O)C(F)(F)F)c(=O)c12
InChIInChI=1S/C10H11F3N4O2S/c1-16-7-6(8(15-16)20-2)9(19)17(4-14-7)3-5(18)10(11,12)13/h4-5,18H,3H2,1-2H3/t5-/m1/s1
InChIKeyWFCJAMFKSOLZJG-RXMQYKEDSA-N
XLogP0.78
TPSA72.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.29
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-methylsulfanyl-5-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 1-methyl-3-methylsulfanyl-5-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]pyrazolo[5,4-d]pyrimidin-4-one (CID 99777708) is 1-methyl-3-methylsulfanyl-5-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 1-methyl-3-methylsulfanyl-5-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 1-methyl-3-methylsulfanyl-5-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]pyrazolo[5,4-d]pyrimidin-4-one is CSc1nn(C)c2ncn(C[C@@H](O)C(F)(F)F)c(=O)c12.
What is the InChIKey of 1-methyl-3-methylsulfanyl-5-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is WFCJAMFKSOLZJG-RXMQYKEDSA-N. The full InChI is InChI=1S/C10H11F3N4O2S/c1-16-7-6(8(15-16)20-2)9(19)17(4-14-7)3-5(18)10(11,12)13/h4-5,18H,3H2,1-2H3/t5-/m1/s1.
What are the key properties of 1-methyl-3-methylsulfanyl-5-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]pyrazolo[5,4-d]pyrimidin-4-one?
1-methyl-3-methylsulfanyl-5-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 308.29 g/mol, XLogP of 0.78, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-methylsulfanyl-5-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 99777708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).