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

C15H13Cl3N4OS — CID 135402924

IUPAC3-methylsulfanyl-6-propyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCCCc1nc2c(c(SC)nn2-c2c(Cl)cc(Cl)cc2Cl)c(=O)[nH]1
InChIInChI=1S/C15H13Cl3N4OS/c1-3-4-10-19-13-11(14(23)20-10)15(24-2)21-22(13)12-8(17)5-7(16)6-9(12)18/h5-6H,3-4H2,1-2H3,(H,19,20,23)
InChIKeyHHBKMVVALPPUCL-UHFFFAOYSA-N
MW403.72 g/mol
LogP4.74
Rot. Bonds4

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

3-methylsulfanyl-6-propyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 135402924) has the molecular formula C15H13Cl3N4OS and a molecular weight of 403.72 g/mol. Its IUPAC name is 3-methylsulfanyl-6-propyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-methylsulfanyl-6-propyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID135402924
Molecular FormulaC15H13Cl3N4OS
Molecular Weight403.72 g/mol
Exact Mass401.99
IUPAC Name3-methylsulfanyl-6-propyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCCCc1nc2c(c(SC)nn2-c2c(Cl)cc(Cl)cc2Cl)c(=O)[nH]1
InChIInChI=1S/C15H13Cl3N4OS/c1-3-4-10-19-13-11(14(23)20-10)15(24-2)21-22(13)12-8(17)5-7(16)6-9(12)18/h5-6H,3-4H2,1-2H3,(H,19,20,23)
InChIKeyHHBKMVVALPPUCL-UHFFFAOYSA-N
XLogP4.74
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.72
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-methyl-3-(methylsulfanyl)-1-(2,4,6-trichlorophenyl)-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one
CID 135402910
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

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfanyl-6-propyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 3-methylsulfanyl-6-propyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 135402924) is 3-methylsulfanyl-6-propyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 3-methylsulfanyl-6-propyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 3-methylsulfanyl-6-propyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is CCCc1nc2c(c(SC)nn2-c2c(Cl)cc(Cl)cc2Cl)c(=O)[nH]1.
What is the InChIKey of 3-methylsulfanyl-6-propyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is HHBKMVVALPPUCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Cl3N4OS/c1-3-4-10-19-13-11(14(23)20-10)15(24-2)21-22(13)12-8(17)5-7(16)6-9(12)18/h5-6H,3-4H2,1-2H3,(H,19,20,23).
What are the key properties of 3-methylsulfanyl-6-propyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
3-methylsulfanyl-6-propyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 403.72 g/mol, XLogP of 4.74, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanyl-6-propyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 135402924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).