1-(4-chlorophenyl)-6-methyl-3-methylsulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one

C13H11ClN4OS — CID 135402895

IUPAC1-(4-chlorophenyl)-6-methyl-3-methylsulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCSc1nn(-c2ccc(Cl)cc2)c2nc(C)[nH]c(=O)c12
InChIInChI=1S/C13H11ClN4OS/c1-7-15-11-10(12(19)16-7)13(20-2)17-18(11)9-5-3-8(14)4-6-9/h3-6H,1-2H3,(H,15,16,19)
InChIKeyMCZZYVOEQMMYFH-UHFFFAOYSA-N
MW306.78 g/mol
LogP2.79
Rot. Bonds2

About 1-(4-chlorophenyl)-6-methyl-3-methylsulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one

1-(4-chlorophenyl)-6-methyl-3-methylsulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 135402895) has the molecular formula C13H11ClN4OS and a molecular weight of 306.78 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-6-methyl-3-methylsulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-(4-chlorophenyl)-6-methyl-3-methylsulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID135402895
Molecular FormulaC13H11ClN4OS
Molecular Weight306.78 g/mol
Exact Mass306.03
IUPAC Name1-(4-chlorophenyl)-6-methyl-3-methylsulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCSc1nn(-c2ccc(Cl)cc2)c2nc(C)[nH]c(=O)c12
InChIInChI=1S/C13H11ClN4OS/c1-7-15-11-10(12(19)16-7)13(20-2)17-18(11)9-5-3-8(14)4-6-9/h3-6H,1-2H3,(H,15,16,19)
InChIKeyMCZZYVOEQMMYFH-UHFFFAOYSA-N
XLogP2.79
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.78
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-6-methyl-3-methylsulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 1-(4-chlorophenyl)-6-methyl-3-methylsulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 135402895) is 1-(4-chlorophenyl)-6-methyl-3-methylsulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 1-(4-chlorophenyl)-6-methyl-3-methylsulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 1-(4-chlorophenyl)-6-methyl-3-methylsulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one is CSc1nn(-c2ccc(Cl)cc2)c2nc(C)[nH]c(=O)c12.
What is the InChIKey of 1-(4-chlorophenyl)-6-methyl-3-methylsulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is MCZZYVOEQMMYFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN4OS/c1-7-15-11-10(12(19)16-7)13(20-2)17-18(11)9-5-3-8(14)4-6-9/h3-6H,1-2H3,(H,15,16,19).
What are the key properties of 1-(4-chlorophenyl)-6-methyl-3-methylsulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
1-(4-chlorophenyl)-6-methyl-3-methylsulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 306.78 g/mol, XLogP of 2.79, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-6-methyl-3-methylsulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 135402895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).