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

C15H13Cl3N4OS — CID 135402923

IUPAC3-methylsulfanyl-6-propan-2-yl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCSc1nn(-c2c(Cl)cc(Cl)cc2Cl)c2nc(C(C)C)[nH]c(=O)c12
InChIInChI=1S/C15H13Cl3N4OS/c1-6(2)12-19-13-10(14(23)20-12)15(24-3)21-22(13)11-8(17)4-7(16)5-9(11)18/h4-6H,1-3H3,(H,19,20,23)
InChIKeyQBUNGWDIKMLHTQ-UHFFFAOYSA-N
MW403.72 g/mol
LogP4.91
Rot. Bonds3

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

3-methylsulfanyl-6-propan-2-yl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 135402923) has the molecular formula C15H13Cl3N4OS and a molecular weight of 403.72 g/mol. Its IUPAC name is 3-methylsulfanyl-6-propan-2-yl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-methylsulfanyl-6-propan-2-yl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID135402923
Molecular FormulaC15H13Cl3N4OS
Molecular Weight403.72 g/mol
Exact Mass401.99
IUPAC Name3-methylsulfanyl-6-propan-2-yl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCSc1nn(-c2c(Cl)cc(Cl)cc2Cl)c2nc(C(C)C)[nH]c(=O)c12
InChIInChI=1S/C15H13Cl3N4OS/c1-6(2)12-19-13-10(14(23)20-12)15(24-3)21-22(13)11-8(17)4-7(16)5-9(11)18/h4-6H,1-3H3,(H,19,20,23)
InChIKeyQBUNGWDIKMLHTQ-UHFFFAOYSA-N
XLogP4.91
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.72
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methylsulfanyl-6-propan-2-yl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 3-methylsulfanyl-6-propan-2-yl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 135402923) is 3-methylsulfanyl-6-propan-2-yl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 3-methylsulfanyl-6-propan-2-yl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 3-methylsulfanyl-6-propan-2-yl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is CSc1nn(-c2c(Cl)cc(Cl)cc2Cl)c2nc(C(C)C)[nH]c(=O)c12.
What is the InChIKey of 3-methylsulfanyl-6-propan-2-yl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is QBUNGWDIKMLHTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Cl3N4OS/c1-6(2)12-19-13-10(14(23)20-12)15(24-3)21-22(13)11-8(17)4-7(16)5-9(11)18/h4-6H,1-3H3,(H,19,20,23).
What are the key properties of 3-methylsulfanyl-6-propan-2-yl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
3-methylsulfanyl-6-propan-2-yl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 403.72 g/mol, XLogP of 4.91, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanyl-6-propan-2-yl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 135402923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).