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

C17H17Cl3N4O2S — CID 135402938

IUPAC6-(5-hydroxypentyl)-3-methylsulfanyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCSc1nn(-c2c(Cl)cc(Cl)cc2Cl)c2nc(CCCCCO)[nH]c(=O)c12
InChIInChI=1S/C17H17Cl3N4O2S/c1-27-17-13-15(21-12(22-16(13)26)5-3-2-4-6-25)24(23-17)14-10(19)7-9(18)8-11(14)20/h7-8,25H,2-6H2,1H3,(H,21,22,26)
InChIKeyOSWDFQBJRVTQEW-UHFFFAOYSA-N
MW447.78 g/mol
LogP4.50
Rot. Bonds7

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

6-(5-hydroxypentyl)-3-methylsulfanyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 135402938) has the molecular formula C17H17Cl3N4O2S and a molecular weight of 447.78 g/mol. Its IUPAC name is 6-(5-hydroxypentyl)-3-methylsulfanyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-(5-hydroxypentyl)-3-methylsulfanyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID135402938
Molecular FormulaC17H17Cl3N4O2S
Molecular Weight447.78 g/mol
Exact Mass446.01
IUPAC Name6-(5-hydroxypentyl)-3-methylsulfanyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCSc1nn(-c2c(Cl)cc(Cl)cc2Cl)c2nc(CCCCCO)[nH]c(=O)c12
InChIInChI=1S/C17H17Cl3N4O2S/c1-27-17-13-15(21-12(22-16(13)26)5-3-2-4-6-25)24(23-17)14-10(19)7-9(18)8-11(14)20/h7-8,25H,2-6H2,1H3,(H,21,22,26)
InChIKeyOSWDFQBJRVTQEW-UHFFFAOYSA-N
XLogP4.50
TPSA83.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.78
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(5-hydroxypentyl)-3-methylsulfanyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 6-(5-hydroxypentyl)-3-methylsulfanyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 135402938) is 6-(5-hydroxypentyl)-3-methylsulfanyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 6-(5-hydroxypentyl)-3-methylsulfanyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 6-(5-hydroxypentyl)-3-methylsulfanyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is CSc1nn(-c2c(Cl)cc(Cl)cc2Cl)c2nc(CCCCCO)[nH]c(=O)c12.
What is the InChIKey of 6-(5-hydroxypentyl)-3-methylsulfanyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is OSWDFQBJRVTQEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Cl3N4O2S/c1-27-17-13-15(21-12(22-16(13)26)5-3-2-4-6-25)24(23-17)14-10(19)7-9(18)8-11(14)20/h7-8,25H,2-6H2,1H3,(H,21,22,26).
What are the key properties of 6-(5-hydroxypentyl)-3-methylsulfanyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
6-(5-hydroxypentyl)-3-methylsulfanyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 447.78 g/mol, XLogP of 4.50, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-hydroxypentyl)-3-methylsulfanyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 135402938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).