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

C15H16N4OS — CID 135402903

IUPAC1-(2,5-dimethylphenyl)-6-methyl-3-methylsulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCSc1nn(-c2cc(C)ccc2C)c2nc(C)[nH]c(=O)c12
InChIInChI=1S/C15H16N4OS/c1-8-5-6-9(2)11(7-8)19-13-12(15(18-19)21-4)14(20)17-10(3)16-13/h5-7H,1-4H3,(H,16,17,20)
InChIKeyISSVCWMKNRPTHV-UHFFFAOYSA-N
MW300.39 g/mol
LogP2.76
Rot. Bonds2

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

1-(2,5-dimethylphenyl)-6-methyl-3-methylsulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 135402903) has the molecular formula C15H16N4OS and a molecular weight of 300.39 g/mol. Its IUPAC name is 1-(2,5-dimethylphenyl)-6-methyl-3-methylsulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-(2,5-dimethylphenyl)-6-methyl-3-methylsulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID135402903
Molecular FormulaC15H16N4OS
Molecular Weight300.39 g/mol
Exact Mass300.10
IUPAC Name1-(2,5-dimethylphenyl)-6-methyl-3-methylsulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCSc1nn(-c2cc(C)ccc2C)c2nc(C)[nH]c(=O)c12
InChIInChI=1S/C15H16N4OS/c1-8-5-6-9(2)11(7-8)19-13-12(15(18-19)21-4)14(20)17-10(3)16-13/h5-7H,1-4H3,(H,16,17,20)
InChIKeyISSVCWMKNRPTHV-UHFFFAOYSA-N
XLogP2.76
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.39
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylphenyl)-6-methyl-3-methylsulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 1-(2,5-dimethylphenyl)-6-methyl-3-methylsulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 135402903) is 1-(2,5-dimethylphenyl)-6-methyl-3-methylsulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 1-(2,5-dimethylphenyl)-6-methyl-3-methylsulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 1-(2,5-dimethylphenyl)-6-methyl-3-methylsulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one is CSc1nn(-c2cc(C)ccc2C)c2nc(C)[nH]c(=O)c12.
What is the InChIKey of 1-(2,5-dimethylphenyl)-6-methyl-3-methylsulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is ISSVCWMKNRPTHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4OS/c1-8-5-6-9(2)11(7-8)19-13-12(15(18-19)21-4)14(20)17-10(3)16-13/h5-7H,1-4H3,(H,16,17,20).
What are the key properties of 1-(2,5-dimethylphenyl)-6-methyl-3-methylsulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
1-(2,5-dimethylphenyl)-6-methyl-3-methylsulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 300.39 g/mol, XLogP of 2.76, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylphenyl)-6-methyl-3-methylsulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 135402903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).