3-chloro-6-(methylsulfanylmethyl)-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidine

C9H8ClF3N4S — CID 138710685

IUPAC3-chloro-6-(methylsulfanylmethyl)-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidine
SMILESCSCc1ncc2c(Cl)nn(CC(F)(F)F)c2n1
InChIInChI=1S/C9H8ClF3N4S/c1-18-3-6-14-2-5-7(10)16-17(8(5)15-6)4-9(11,12)13/h2H,3-4H2,1H3
InChIKeyCIVWGKOQLYJKOO-UHFFFAOYSA-N
MW296.71 g/mol
LogP2.90
Rot. Bonds3

About 3-chloro-6-(methylsulfanylmethyl)-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidine

3-chloro-6-(methylsulfanylmethyl)-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidine (PubChem CID 138710685) has the molecular formula C9H8ClF3N4S and a molecular weight of 296.71 g/mol. Its IUPAC name is 3-chloro-6-(methylsulfanylmethyl)-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidine.

Molecular Properties

Compound Name3-chloro-6-(methylsulfanylmethyl)-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidine
PubChem CID138710685
Molecular FormulaC9H8ClF3N4S
Molecular Weight296.71 g/mol
Exact Mass296.01
IUPAC Name3-chloro-6-(methylsulfanylmethyl)-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidine
SMILESCSCc1ncc2c(Cl)nn(CC(F)(F)F)c2n1
InChIInChI=1S/C9H8ClF3N4S/c1-18-3-6-14-2-5-7(10)16-17(8(5)15-6)4-9(11,12)13/h2H,3-4H2,1H3
InChIKeyCIVWGKOQLYJKOO-UHFFFAOYSA-N
XLogP2.90
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.71
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-(methylsulfanylmethyl)-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidine?
The IUPAC name of 3-chloro-6-(methylsulfanylmethyl)-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidine (CID 138710685) is 3-chloro-6-(methylsulfanylmethyl)-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidine.
What is the SMILES notation for 3-chloro-6-(methylsulfanylmethyl)-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidine?
The canonical SMILES for 3-chloro-6-(methylsulfanylmethyl)-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidine is CSCc1ncc2c(Cl)nn(CC(F)(F)F)c2n1.
What is the InChIKey of 3-chloro-6-(methylsulfanylmethyl)-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidine?
The InChIKey is CIVWGKOQLYJKOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClF3N4S/c1-18-3-6-14-2-5-7(10)16-17(8(5)15-6)4-9(11,12)13/h2H,3-4H2,1H3.
What are the key properties of 3-chloro-6-(methylsulfanylmethyl)-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidine?
3-chloro-6-(methylsulfanylmethyl)-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidine has a molecular weight of 296.71 g/mol, XLogP of 2.90, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-(methylsulfanylmethyl)-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidine is sourced from PubChem (CID 138710685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).