1-(2-chloro-6-fluorophenyl)-6-methyl-3-methylsulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one

C13H10ClFN4OS — CID 135402906

IUPAC1-(2-chloro-6-fluorophenyl)-6-methyl-3-methylsulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCSc1nn(-c2c(F)cccc2Cl)c2nc(C)[nH]c(=O)c12
InChIInChI=1S/C13H10ClFN4OS/c1-6-16-11-9(12(20)17-6)13(21-2)18-19(11)10-7(14)4-3-5-8(10)15/h3-5H,1-2H3,(H,16,17,20)
InChIKeyOCNZCRNVHKLXOM-UHFFFAOYSA-N
MW324.77 g/mol
LogP2.93
Rot. Bonds2

About 1-(2-chloro-6-fluorophenyl)-6-methyl-3-methylsulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one

1-(2-chloro-6-fluorophenyl)-6-methyl-3-methylsulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 135402906) has the molecular formula C13H10ClFN4OS and a molecular weight of 324.77 g/mol. Its IUPAC name is 1-(2-chloro-6-fluorophenyl)-6-methyl-3-methylsulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-(2-chloro-6-fluorophenyl)-6-methyl-3-methylsulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID135402906
Molecular FormulaC13H10ClFN4OS
Molecular Weight324.77 g/mol
Exact Mass324.02
IUPAC Name1-(2-chloro-6-fluorophenyl)-6-methyl-3-methylsulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCSc1nn(-c2c(F)cccc2Cl)c2nc(C)[nH]c(=O)c12
InChIInChI=1S/C13H10ClFN4OS/c1-6-16-11-9(12(20)17-6)13(21-2)18-19(11)10-7(14)4-3-5-8(10)15/h3-5H,1-2H3,(H,16,17,20)
InChIKeyOCNZCRNVHKLXOM-UHFFFAOYSA-N
XLogP2.93
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.77
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-6-fluorophenyl)-6-methyl-3-methylsulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 1-(2-chloro-6-fluorophenyl)-6-methyl-3-methylsulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 135402906) is 1-(2-chloro-6-fluorophenyl)-6-methyl-3-methylsulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 1-(2-chloro-6-fluorophenyl)-6-methyl-3-methylsulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 1-(2-chloro-6-fluorophenyl)-6-methyl-3-methylsulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one is CSc1nn(-c2c(F)cccc2Cl)c2nc(C)[nH]c(=O)c12.
What is the InChIKey of 1-(2-chloro-6-fluorophenyl)-6-methyl-3-methylsulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is OCNZCRNVHKLXOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClFN4OS/c1-6-16-11-9(12(20)17-6)13(21-2)18-19(11)10-7(14)4-3-5-8(10)15/h3-5H,1-2H3,(H,16,17,20).
What are the key properties of 1-(2-chloro-6-fluorophenyl)-6-methyl-3-methylsulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
1-(2-chloro-6-fluorophenyl)-6-methyl-3-methylsulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 324.77 g/mol, XLogP of 2.93, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-6-fluorophenyl)-6-methyl-3-methylsulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 135402906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).