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

C13H9Cl3N4OS — CID 135402910

IUPAC6-methyl-3-methylsulfanyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCSc1nn(-c2c(Cl)cc(Cl)cc2Cl)c2nc(C)[nH]c(=O)c12
InChIInChI=1S/C13H9Cl3N4OS/c1-5-17-11-9(12(21)18-5)13(22-2)19-20(11)10-7(15)3-6(14)4-8(10)16/h3-4H,1-2H3,(H,17,18,21)
InChIKeyBTSZMJKDZCBEGX-UHFFFAOYSA-N
MW375.67 g/mol
LogP4.10
Rot. Bonds2

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

6-methyl-3-methylsulfanyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 135402910) has the molecular formula C13H9Cl3N4OS and a molecular weight of 375.67 g/mol. Its IUPAC name is 6-methyl-3-methylsulfanyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-methyl-3-methylsulfanyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID135402910
Molecular FormulaC13H9Cl3N4OS
Molecular Weight375.67 g/mol
Exact Mass373.96
IUPAC Name6-methyl-3-methylsulfanyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCSc1nn(-c2c(Cl)cc(Cl)cc2Cl)c2nc(C)[nH]c(=O)c12
InChIInChI=1S/C13H9Cl3N4OS/c1-5-17-11-9(12(21)18-5)13(22-2)19-20(11)10-7(15)3-6(14)4-8(10)16/h3-4H,1-2H3,(H,17,18,21)
InChIKeyBTSZMJKDZCBEGX-UHFFFAOYSA-N
XLogP4.10
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.67
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-ethyl-6-methyl-1-(2,4,6-trichlorophenyl)-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one
CID 135402917
Pyrazolo[3,4-d]pyrimidin-4-one deriv. 18b
CID 135402926
Pyrazolo[3,4-d]pyrimidin-4-one deriv. 17d
CID 135402925
Pyrazolo[3,4-d]pyrimidin-4-one deriv. 21
CID 135402927
Pyrazolo[3,4-d]pyrimidin-4-one deriv. 18a
CID 135402933
Pyrazolo[3,4-d]pyrimidin-4-one deriv. 17h
CID 135402934
Pyrazolo[3,4-d]pyrimidin-4-one deriv. 17j
CID 135402937
Pyrazolo[3,4-d]pyrimidin-4-one deriv. 17k
CID 135402938
Pyrazolo[3,4-d]pyrimidin-4-one deriv. 17p
CID 135402948
1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-6-methyl-3-(methylsulfanyl)-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one
CID 135402887
Pyrazolo[3,4-d]pyrimidin-4-one deriv. 10h
CID 135402916
Pyrazolo[3,4-d]pyrimidin-4-one deriv. 10j
CID 135402918

Frequently Asked Questions

What is the IUPAC name of 6-methyl-3-methylsulfanyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 6-methyl-3-methylsulfanyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 135402910) is 6-methyl-3-methylsulfanyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 6-methyl-3-methylsulfanyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 6-methyl-3-methylsulfanyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is CSc1nn(-c2c(Cl)cc(Cl)cc2Cl)c2nc(C)[nH]c(=O)c12.
What is the InChIKey of 6-methyl-3-methylsulfanyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is BTSZMJKDZCBEGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl3N4OS/c1-5-17-11-9(12(21)18-5)13(22-2)19-20(11)10-7(15)3-6(14)4-8(10)16/h3-4H,1-2H3,(H,17,18,21).
What are the key properties of 6-methyl-3-methylsulfanyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
6-methyl-3-methylsulfanyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 375.67 g/mol, XLogP of 4.10, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-3-methylsulfanyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 135402910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).