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

C19H13Cl3N4OS — CID 135402948

IUPAC6-benzyl-3-methylsulfanyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCSc1nn(-c2c(Cl)cc(Cl)cc2Cl)c2nc(Cc3ccccc3)[nH]c(=O)c12
InChIInChI=1S/C19H13Cl3N4OS/c1-28-19-15-17(26(25-19)16-12(21)8-11(20)9-13(16)22)23-14(24-18(15)27)7-10-5-3-2-4-6-10/h2-6,8-9H,7H2,1H3,(H,23,24,27)
InChIKeyJIYZWLRJGRBXLQ-UHFFFAOYSA-N
MW451.77 g/mol
LogP5.38
Rot. Bonds4

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

6-benzyl-3-methylsulfanyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 135402948) has the molecular formula C19H13Cl3N4OS and a molecular weight of 451.77 g/mol. Its IUPAC name is 6-benzyl-3-methylsulfanyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-benzyl-3-methylsulfanyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID135402948
Molecular FormulaC19H13Cl3N4OS
Molecular Weight451.77 g/mol
Exact Mass449.99
IUPAC Name6-benzyl-3-methylsulfanyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCSc1nn(-c2c(Cl)cc(Cl)cc2Cl)c2nc(Cc3ccccc3)[nH]c(=O)c12
InChIInChI=1S/C19H13Cl3N4OS/c1-28-19-15-17(26(25-19)16-12(21)8-11(20)9-13(16)22)23-14(24-18(15)27)7-10-5-3-2-4-6-10/h2-6,8-9H,7H2,1H3,(H,23,24,27)
InChIKeyJIYZWLRJGRBXLQ-UHFFFAOYSA-N
XLogP5.38
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.77
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-benzyl-3-methylsulfanyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 6-benzyl-3-methylsulfanyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 135402948) is 6-benzyl-3-methylsulfanyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 6-benzyl-3-methylsulfanyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 6-benzyl-3-methylsulfanyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is CSc1nn(-c2c(Cl)cc(Cl)cc2Cl)c2nc(Cc3ccccc3)[nH]c(=O)c12.
What is the InChIKey of 6-benzyl-3-methylsulfanyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is JIYZWLRJGRBXLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13Cl3N4OS/c1-28-19-15-17(26(25-19)16-12(21)8-11(20)9-13(16)22)23-14(24-18(15)27)7-10-5-3-2-4-6-10/h2-6,8-9H,7H2,1H3,(H,23,24,27).
What are the key properties of 6-benzyl-3-methylsulfanyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
6-benzyl-3-methylsulfanyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 451.77 g/mol, XLogP of 5.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-3-methylsulfanyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 135402948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).