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

C19H15ClN4O2S — CID 135706007

IUPAC6-[(2-chlorophenyl)methylsulfanyl]-1-(2-methoxyphenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCOc1ccccc1-n1ncc2c(=O)[nH]c(SCc3ccccc3Cl)nc21
InChIInChI=1S/C19H15ClN4O2S/c1-26-16-9-5-4-8-15(16)24-17-13(10-21-24)18(25)23-19(22-17)27-11-12-6-2-3-7-14(12)20/h2-10H,11H2,1H3,(H,22,23,25)
InChIKeyNUWSBXWHMUEARO-UHFFFAOYSA-N
MW398.88 g/mol
LogP4.06
Rot. Bonds5

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

6-[(2-chlorophenyl)methylsulfanyl]-1-(2-methoxyphenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 135706007) has the molecular formula C19H15ClN4O2S and a molecular weight of 398.88 g/mol. Its IUPAC name is 6-[(2-chlorophenyl)methylsulfanyl]-1-(2-methoxyphenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[(2-chlorophenyl)methylsulfanyl]-1-(2-methoxyphenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID135706007
Molecular FormulaC19H15ClN4O2S
Molecular Weight398.88 g/mol
Exact Mass398.06
IUPAC Name6-[(2-chlorophenyl)methylsulfanyl]-1-(2-methoxyphenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCOc1ccccc1-n1ncc2c(=O)[nH]c(SCc3ccccc3Cl)nc21
InChIInChI=1S/C19H15ClN4O2S/c1-26-16-9-5-4-8-15(16)24-17-13(10-21-24)18(25)23-19(22-17)27-11-12-6-2-3-7-14(12)20/h2-10H,11H2,1H3,(H,22,23,25)
InChIKeyNUWSBXWHMUEARO-UHFFFAOYSA-N
XLogP4.06
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.88
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135759789
N-(2,3-dimethylphenyl)-2-[[1-(2-methoxyphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide
CID 135909293
6-[(2,4-dichlorophenyl)methylsulfanyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135883521
N-(3-fluorophenyl)-2-[[1-(2-methoxyphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide
CID 135437005
6-[(2,5-dimethylphenyl)methylsulfanyl]-1-(2-methylphenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136637831
6-benzylsulfanyl-1-(4-chlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135526681
2-[[1-(2-methoxyphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 135928094
6-[(4-chlorophenyl)methylsulfanyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135498660
6-[(3-chlorophenyl)methylsulfanyl]-1-(2,3-dimethylphenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136637615
2-[(2-chlorophenyl)methylsulfanyl]-5-(2,3-dimethoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135477059
1-(4-methoxyphenyl)-6-[(4-methylphenyl)methylsulfanyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136637709
2-[[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 135873736

Frequently Asked Questions

What is the IUPAC name of 6-[(2-chlorophenyl)methylsulfanyl]-1-(2-methoxyphenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 6-[(2-chlorophenyl)methylsulfanyl]-1-(2-methoxyphenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 135706007) is 6-[(2-chlorophenyl)methylsulfanyl]-1-(2-methoxyphenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 6-[(2-chlorophenyl)methylsulfanyl]-1-(2-methoxyphenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 6-[(2-chlorophenyl)methylsulfanyl]-1-(2-methoxyphenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is COc1ccccc1-n1ncc2c(=O)[nH]c(SCc3ccccc3Cl)nc21.
What is the InChIKey of 6-[(2-chlorophenyl)methylsulfanyl]-1-(2-methoxyphenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is NUWSBXWHMUEARO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN4O2S/c1-26-16-9-5-4-8-15(16)24-17-13(10-21-24)18(25)23-19(22-17)27-11-12-6-2-3-7-14(12)20/h2-10H,11H2,1H3,(H,22,23,25).
What are the key properties of 6-[(2-chlorophenyl)methylsulfanyl]-1-(2-methoxyphenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
6-[(2-chlorophenyl)methylsulfanyl]-1-(2-methoxyphenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 398.88 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-chlorophenyl)methylsulfanyl]-1-(2-methoxyphenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 135706007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).