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

C15H11Cl3N4OS — CID 135402925

IUPAC6-cyclopropyl-3-methylsulfanyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCSc1nn(-c2c(Cl)cc(Cl)cc2Cl)c2nc(C3CC3)[nH]c(=O)c12
InChIInChI=1S/C15H11Cl3N4OS/c1-24-15-10-13(19-12(6-2-3-6)20-14(10)23)22(21-15)11-8(17)4-7(16)5-9(11)18/h4-6H,2-3H2,1H3,(H,19,20,23)
InChIKeyYDTUONBJSNPLGH-UHFFFAOYSA-N
MW401.71 g/mol
LogP4.67
Rot. Bonds3

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

6-cyclopropyl-3-methylsulfanyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 135402925) has the molecular formula C15H11Cl3N4OS and a molecular weight of 401.71 g/mol. Its IUPAC name is 6-cyclopropyl-3-methylsulfanyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-cyclopropyl-3-methylsulfanyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID135402925
Molecular FormulaC15H11Cl3N4OS
Molecular Weight401.71 g/mol
Exact Mass399.97
IUPAC Name6-cyclopropyl-3-methylsulfanyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCSc1nn(-c2c(Cl)cc(Cl)cc2Cl)c2nc(C3CC3)[nH]c(=O)c12
InChIInChI=1S/C15H11Cl3N4OS/c1-24-15-10-13(19-12(6-2-3-6)20-14(10)23)22(21-15)11-8(17)4-7(16)5-9(11)18/h4-6H,2-3H2,1H3,(H,19,20,23)
InChIKeyYDTUONBJSNPLGH-UHFFFAOYSA-N
XLogP4.67
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.71
LogP ≤ 54.67
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. 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-cyclopropyl-3-methylsulfanyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 6-cyclopropyl-3-methylsulfanyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 135402925) is 6-cyclopropyl-3-methylsulfanyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 6-cyclopropyl-3-methylsulfanyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 6-cyclopropyl-3-methylsulfanyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is CSc1nn(-c2c(Cl)cc(Cl)cc2Cl)c2nc(C3CC3)[nH]c(=O)c12.
What is the InChIKey of 6-cyclopropyl-3-methylsulfanyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is YDTUONBJSNPLGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Cl3N4OS/c1-24-15-10-13(19-12(6-2-3-6)20-14(10)23)22(21-15)11-8(17)4-7(16)5-9(11)18/h4-6H,2-3H2,1H3,(H,19,20,23).
What are the key properties of 6-cyclopropyl-3-methylsulfanyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
6-cyclopropyl-3-methylsulfanyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 401.71 g/mol, XLogP of 4.67, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopropyl-3-methylsulfanyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 135402925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).