5-(4-chlorophenyl)-6-(4-methoxyphenyl)-3-methylsulfanyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-one

C25H19ClN4O2S — CID 24827369

IUPAC5-(4-chlorophenyl)-6-(4-methoxyphenyl)-3-methylsulfanyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-one
SMILESCOc1ccc(-c2nc3c(c(SC)nn3-c3ccccc3)c(=O)n2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C25H19ClN4O2S/c1-32-20-14-8-16(9-15-20)22-27-23-21(25(31)29(22)18-12-10-17(26)11-13-18)24(33-2)28-30(23)19-6-4-3-5-7-19/h3-15H,1-2H3
InChIKeyAFXQUXMIEXOJFQ-UHFFFAOYSA-N
MW474.97 g/mol
LogP5.62
Rot. Bonds5

About 5-(4-chlorophenyl)-6-(4-methoxyphenyl)-3-methylsulfanyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-one

5-(4-chlorophenyl)-6-(4-methoxyphenyl)-3-methylsulfanyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 24827369) has the molecular formula C25H19ClN4O2S and a molecular weight of 474.97 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-6-(4-methoxyphenyl)-3-methylsulfanyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-(4-chlorophenyl)-6-(4-methoxyphenyl)-3-methylsulfanyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-one
PubChem CID24827369
Molecular FormulaC25H19ClN4O2S
Molecular Weight474.97 g/mol
Exact Mass474.09
IUPAC Name5-(4-chlorophenyl)-6-(4-methoxyphenyl)-3-methylsulfanyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-one
SMILESCOc1ccc(-c2nc3c(c(SC)nn3-c3ccccc3)c(=O)n2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C25H19ClN4O2S/c1-32-20-14-8-16(9-15-20)22-27-23-21(25(31)29(22)18-12-10-17(26)11-13-18)24(33-2)28-30(23)19-6-4-3-5-7-19/h3-15H,1-2H3
InChIKeyAFXQUXMIEXOJFQ-UHFFFAOYSA-N
XLogP5.62
TPSA61.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.97
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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5-(4-methoxyphenyl)-1,6-diphenylpyrazolo[5,4-d]pyrimidin-4-one
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3-(4-methoxyphenyl)-4-(4-methylphenyl)-5-phenyl-1,2,4-triazole
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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-6-(4-methoxyphenyl)-3-methylsulfanyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 5-(4-chlorophenyl)-6-(4-methoxyphenyl)-3-methylsulfanyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-one (CID 24827369) is 5-(4-chlorophenyl)-6-(4-methoxyphenyl)-3-methylsulfanyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 5-(4-chlorophenyl)-6-(4-methoxyphenyl)-3-methylsulfanyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 5-(4-chlorophenyl)-6-(4-methoxyphenyl)-3-methylsulfanyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-one is COc1ccc(-c2nc3c(c(SC)nn3-c3ccccc3)c(=O)n2-c2ccc(Cl)cc2)cc1.
What is the InChIKey of 5-(4-chlorophenyl)-6-(4-methoxyphenyl)-3-methylsulfanyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is AFXQUXMIEXOJFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClN4O2S/c1-32-20-14-8-16(9-15-20)22-27-23-21(25(31)29(22)18-12-10-17(26)11-13-18)24(33-2)28-30(23)19-6-4-3-5-7-19/h3-15H,1-2H3.
What are the key properties of 5-(4-chlorophenyl)-6-(4-methoxyphenyl)-3-methylsulfanyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-one?
5-(4-chlorophenyl)-6-(4-methoxyphenyl)-3-methylsulfanyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 474.97 g/mol, XLogP of 5.62, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-6-(4-methoxyphenyl)-3-methylsulfanyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 24827369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).