4-chloro-1-(4-fluoro-2-methylsulfinylphenyl)pyrazolo[5,4-d]pyrimidine

C12H8ClFN4OS — CID 169121260

IUPAC4-chloro-1-(4-fluoro-2-methylsulfinylphenyl)pyrazolo[5,4-d]pyrimidine
SMILESCS(=O)c1cc(F)ccc1-n1ncc2c(Cl)ncnc21
InChIInChI=1S/C12H8ClFN4OS/c1-20(19)10-4-7(14)2-3-9(10)18-12-8(5-17-18)11(13)15-6-16-12/h2-6H,1H3
InChIKeyRNKVEDBAYKWRMV-UHFFFAOYSA-N
MW310.74 g/mol
LogP2.35
Rot. Bonds2

About 4-chloro-1-(4-fluoro-2-methylsulfinylphenyl)pyrazolo[5,4-d]pyrimidine

4-chloro-1-(4-fluoro-2-methylsulfinylphenyl)pyrazolo[5,4-d]pyrimidine (PubChem CID 169121260) has the molecular formula C12H8ClFN4OS and a molecular weight of 310.74 g/mol. Its IUPAC name is 4-chloro-1-(4-fluoro-2-methylsulfinylphenyl)pyrazolo[5,4-d]pyrimidine.

Molecular Properties

Compound Name4-chloro-1-(4-fluoro-2-methylsulfinylphenyl)pyrazolo[5,4-d]pyrimidine
PubChem CID169121260
Molecular FormulaC12H8ClFN4OS
Molecular Weight310.74 g/mol
Exact Mass310.01
IUPAC Name4-chloro-1-(4-fluoro-2-methylsulfinylphenyl)pyrazolo[5,4-d]pyrimidine
SMILESCS(=O)c1cc(F)ccc1-n1ncc2c(Cl)ncnc21
InChIInChI=1S/C12H8ClFN4OS/c1-20(19)10-4-7(14)2-3-9(10)18-12-8(5-17-18)11(13)15-6-16-12/h2-6H,1H3
InChIKeyRNKVEDBAYKWRMV-UHFFFAOYSA-N
XLogP2.35
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.74
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-(4-fluoro-2-methylsulfinylphenyl)pyrazolo[5,4-d]pyrimidine?
The IUPAC name of 4-chloro-1-(4-fluoro-2-methylsulfinylphenyl)pyrazolo[5,4-d]pyrimidine (CID 169121260) is 4-chloro-1-(4-fluoro-2-methylsulfinylphenyl)pyrazolo[5,4-d]pyrimidine.
What is the SMILES notation for 4-chloro-1-(4-fluoro-2-methylsulfinylphenyl)pyrazolo[5,4-d]pyrimidine?
The canonical SMILES for 4-chloro-1-(4-fluoro-2-methylsulfinylphenyl)pyrazolo[5,4-d]pyrimidine is CS(=O)c1cc(F)ccc1-n1ncc2c(Cl)ncnc21.
What is the InChIKey of 4-chloro-1-(4-fluoro-2-methylsulfinylphenyl)pyrazolo[5,4-d]pyrimidine?
The InChIKey is RNKVEDBAYKWRMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClFN4OS/c1-20(19)10-4-7(14)2-3-9(10)18-12-8(5-17-18)11(13)15-6-16-12/h2-6H,1H3.
What are the key properties of 4-chloro-1-(4-fluoro-2-methylsulfinylphenyl)pyrazolo[5,4-d]pyrimidine?
4-chloro-1-(4-fluoro-2-methylsulfinylphenyl)pyrazolo[5,4-d]pyrimidine has a molecular weight of 310.74 g/mol, XLogP of 2.35, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-(4-fluoro-2-methylsulfinylphenyl)pyrazolo[5,4-d]pyrimidine is sourced from PubChem (CID 169121260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).