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

C19H14Cl2N4OS — CID 136637990

IUPAC6-[(3,4-dichlorophenyl)methylsulfanyl]-1-(3-methylphenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCc1cccc(-n2ncc3c(=O)[nH]c(SCc4ccc(Cl)c(Cl)c4)nc32)c1
InChIInChI=1S/C19H14Cl2N4OS/c1-11-3-2-4-13(7-11)25-17-14(9-22-25)18(26)24-19(23-17)27-10-12-5-6-15(20)16(21)8-12/h2-9H,10H2,1H3,(H,23,24,26)
InChIKeyUKFPDOZBXBVHKW-UHFFFAOYSA-N
MW417.32 g/mol
LogP5.02
Rot. Bonds4

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

6-[(3,4-dichlorophenyl)methylsulfanyl]-1-(3-methylphenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 136637990) has the molecular formula C19H14Cl2N4OS and a molecular weight of 417.32 g/mol. Its IUPAC name is 6-[(3,4-dichlorophenyl)methylsulfanyl]-1-(3-methylphenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[(3,4-dichlorophenyl)methylsulfanyl]-1-(3-methylphenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID136637990
Molecular FormulaC19H14Cl2N4OS
Molecular Weight417.32 g/mol
Exact Mass416.03
IUPAC Name6-[(3,4-dichlorophenyl)methylsulfanyl]-1-(3-methylphenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCc1cccc(-n2ncc3c(=O)[nH]c(SCc4ccc(Cl)c(Cl)c4)nc32)c1
InChIInChI=1S/C19H14Cl2N4OS/c1-11-3-2-4-13(7-11)25-17-14(9-22-25)18(26)24-19(23-17)27-10-12-5-6-15(20)16(21)8-12/h2-9H,10H2,1H3,(H,23,24,26)
InChIKeyUKFPDOZBXBVHKW-UHFFFAOYSA-N
XLogP5.02
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.32
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-chlorophenyl)-6-[(3,4-dichlorophenyl)methylsulfanyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136637477
1-(4-methoxyphenyl)-6-[(3-methylphenyl)methylsulfanyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136637707
1-(3-methylphenyl)-6-methylsulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136637867
1-(4-methylphenyl)-6-[(4-methylphenyl)methylsulfanyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135529304
6-[(4-chlorophenyl)methylsulfanyl]-1-(3,4-dimethylphenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135521893
6-[(4-chlorophenyl)methylsulfanyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135498660
1-(3-chlorophenyl)-6-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136637443
1-(4-fluorophenyl)-6-[(4-methylphenyl)methylsulfanyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135423587
1-(3-methylphenyl)-6-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136637879
6-benzylsulfanyl-1-(4-chlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135526681
6-[(3-chlorophenyl)methylsulfanyl]-1-(2,3-dimethylphenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136637615
1-(4-methoxyphenyl)-6-[(4-methylphenyl)methylsulfanyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136637709

Frequently Asked Questions

What is the IUPAC name of 6-[(3,4-dichlorophenyl)methylsulfanyl]-1-(3-methylphenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 6-[(3,4-dichlorophenyl)methylsulfanyl]-1-(3-methylphenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 136637990) is 6-[(3,4-dichlorophenyl)methylsulfanyl]-1-(3-methylphenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 6-[(3,4-dichlorophenyl)methylsulfanyl]-1-(3-methylphenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 6-[(3,4-dichlorophenyl)methylsulfanyl]-1-(3-methylphenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is Cc1cccc(-n2ncc3c(=O)[nH]c(SCc4ccc(Cl)c(Cl)c4)nc32)c1.
What is the InChIKey of 6-[(3,4-dichlorophenyl)methylsulfanyl]-1-(3-methylphenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is UKFPDOZBXBVHKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14Cl2N4OS/c1-11-3-2-4-13(7-11)25-17-14(9-22-25)18(26)24-19(23-17)27-10-12-5-6-15(20)16(21)8-12/h2-9H,10H2,1H3,(H,23,24,26).
What are the key properties of 6-[(3,4-dichlorophenyl)methylsulfanyl]-1-(3-methylphenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
6-[(3,4-dichlorophenyl)methylsulfanyl]-1-(3-methylphenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 417.32 g/mol, XLogP of 5.02, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3,4-dichlorophenyl)methylsulfanyl]-1-(3-methylphenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 136637990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).