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

C18H11Cl3N4OS — CID 136637477

IUPAC1-(3-chlorophenyl)-6-[(3,4-dichlorophenyl)methylsulfanyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(SCc2ccc(Cl)c(Cl)c2)nc2c1cnn2-c1cccc(Cl)c1
InChIInChI=1S/C18H11Cl3N4OS/c19-11-2-1-3-12(7-11)25-16-13(8-22-25)17(26)24-18(23-16)27-9-10-4-5-14(20)15(21)6-10/h1-8H,9H2,(H,23,24,26)
InChIKeyQGRNGLAAFKELTK-UHFFFAOYSA-N
MW437.74 g/mol
LogP5.36
Rot. Bonds4

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

1-(3-chlorophenyl)-6-[(3,4-dichlorophenyl)methylsulfanyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 136637477) has the molecular formula C18H11Cl3N4OS and a molecular weight of 437.74 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-6-[(3,4-dichlorophenyl)methylsulfanyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-(3-chlorophenyl)-6-[(3,4-dichlorophenyl)methylsulfanyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID136637477
Molecular FormulaC18H11Cl3N4OS
Molecular Weight437.74 g/mol
Exact Mass435.97
IUPAC Name1-(3-chlorophenyl)-6-[(3,4-dichlorophenyl)methylsulfanyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(SCc2ccc(Cl)c(Cl)c2)nc2c1cnn2-c1cccc(Cl)c1
InChIInChI=1S/C18H11Cl3N4OS/c19-11-2-1-3-12(7-11)25-16-13(8-22-25)17(26)24-18(23-16)27-9-10-4-5-14(20)15(21)6-10/h1-8H,9H2,(H,23,24,26)
InChIKeyQGRNGLAAFKELTK-UHFFFAOYSA-N
XLogP5.36
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.74
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-[(3,4-dichlorophenyl)methylsulfanyl]-1-(3-methylphenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136637990
1-(3-chlorophenyl)-6-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136637443
6-[(4-chlorophenyl)methylsulfanyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135498660
1-(3-chlorophenyl)-6-(3-hydroxypropylsulfanyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137174469
6-benzylsulfanyl-1-(4-chlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135526681
1-(3-chlorophenyl)-6-(2-methoxyethylsulfanyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135890834
6-[(4-chlorophenyl)methylsulfanyl]-1-(3,4-dimethylphenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135521893
6-[(2,4-dichlorophenyl)methylsulfanyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135883521
6-[(3-chlorophenyl)methylsulfanyl]-1-(2,3-dimethylphenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136637615
1-(4-chlorophenyl)-6-[(3-nitrophenyl)methylsulfanyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 86261713
6-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-1-(3-chlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137174457
N-[(2-chlorophenyl)methyl]-2-[[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide
CID 136637472

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-6-[(3,4-dichlorophenyl)methylsulfanyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 1-(3-chlorophenyl)-6-[(3,4-dichlorophenyl)methylsulfanyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 136637477) is 1-(3-chlorophenyl)-6-[(3,4-dichlorophenyl)methylsulfanyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 1-(3-chlorophenyl)-6-[(3,4-dichlorophenyl)methylsulfanyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 1-(3-chlorophenyl)-6-[(3,4-dichlorophenyl)methylsulfanyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one is O=c1[nH]c(SCc2ccc(Cl)c(Cl)c2)nc2c1cnn2-c1cccc(Cl)c1.
What is the InChIKey of 1-(3-chlorophenyl)-6-[(3,4-dichlorophenyl)methylsulfanyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is QGRNGLAAFKELTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11Cl3N4OS/c19-11-2-1-3-12(7-11)25-16-13(8-22-25)17(26)24-18(23-16)27-9-10-4-5-14(20)15(21)6-10/h1-8H,9H2,(H,23,24,26).
What are the key properties of 1-(3-chlorophenyl)-6-[(3,4-dichlorophenyl)methylsulfanyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
1-(3-chlorophenyl)-6-[(3,4-dichlorophenyl)methylsulfanyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 437.74 g/mol, XLogP of 5.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-6-[(3,4-dichlorophenyl)methylsulfanyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 136637477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).