5-(4-ethylphenyl)-6-[(2-methylphenyl)methylsulfanyl]-1H-pyrazolo[5,4-d]pyrimidin-4-one

C21H20N4OS — CID 3542365

IUPAC5-(4-ethylphenyl)-6-[(2-methylphenyl)methylsulfanyl]-1H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCCc1ccc(-n2c(SCc3ccccc3C)nc3[nH]ncc3c2=O)cc1
InChIInChI=1S/C21H20N4OS/c1-3-15-8-10-17(11-9-15)25-20(26)18-12-22-24-19(18)23-21(25)27-13-16-7-5-4-6-14(16)2/h4-12H,3,13H2,1-2H3,(H,22,24)
InChIKeyCNDALLATMBHCSZ-UHFFFAOYSA-N
MW376.49 g/mol
LogP4.27
Rot. Bonds5

About 5-(4-ethylphenyl)-6-[(2-methylphenyl)methylsulfanyl]-1H-pyrazolo[5,4-d]pyrimidin-4-one

5-(4-ethylphenyl)-6-[(2-methylphenyl)methylsulfanyl]-1H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 3542365) has the molecular formula C21H20N4OS and a molecular weight of 376.49 g/mol. Its IUPAC name is 5-(4-ethylphenyl)-6-[(2-methylphenyl)methylsulfanyl]-1H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-(4-ethylphenyl)-6-[(2-methylphenyl)methylsulfanyl]-1H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID3542365
Molecular FormulaC21H20N4OS
Molecular Weight376.49 g/mol
Exact Mass376.14
IUPAC Name5-(4-ethylphenyl)-6-[(2-methylphenyl)methylsulfanyl]-1H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCCc1ccc(-n2c(SCc3ccccc3C)nc3[nH]ncc3c2=O)cc1
InChIInChI=1S/C21H20N4OS/c1-3-15-8-10-17(11-9-15)25-20(26)18-12-22-24-19(18)23-21(25)27-13-16-7-5-4-6-14(16)2/h4-12H,3,13H2,1-2H3,(H,22,24)
InChIKeyCNDALLATMBHCSZ-UHFFFAOYSA-N
XLogP4.27
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.49
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(4-ethylphenyl)-6-[(2-methylphenyl)methylsulfanyl]-1H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 5-(4-ethylphenyl)-6-[(2-methylphenyl)methylsulfanyl]-1H-pyrazolo[5,4-d]pyrimidin-4-one (CID 3542365) is 5-(4-ethylphenyl)-6-[(2-methylphenyl)methylsulfanyl]-1H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 5-(4-ethylphenyl)-6-[(2-methylphenyl)methylsulfanyl]-1H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 5-(4-ethylphenyl)-6-[(2-methylphenyl)methylsulfanyl]-1H-pyrazolo[5,4-d]pyrimidin-4-one is CCc1ccc(-n2c(SCc3ccccc3C)nc3[nH]ncc3c2=O)cc1.
What is the InChIKey of 5-(4-ethylphenyl)-6-[(2-methylphenyl)methylsulfanyl]-1H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is CNDALLATMBHCSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4OS/c1-3-15-8-10-17(11-9-15)25-20(26)18-12-22-24-19(18)23-21(25)27-13-16-7-5-4-6-14(16)2/h4-12H,3,13H2,1-2H3,(H,22,24).
What are the key properties of 5-(4-ethylphenyl)-6-[(2-methylphenyl)methylsulfanyl]-1H-pyrazolo[5,4-d]pyrimidin-4-one?
5-(4-ethylphenyl)-6-[(2-methylphenyl)methylsulfanyl]-1H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 376.49 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-ethylphenyl)-6-[(2-methylphenyl)methylsulfanyl]-1H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 3542365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).