2-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-1-(3,4-dichlorophenyl)ethanone

C20H14Cl2N4OS — CID 3697462

IUPAC2-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-1-(3,4-dichlorophenyl)ethanone
SMILESO=C(CSc1ncnc2c1cnn2Cc1ccccc1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H14Cl2N4OS/c21-16-7-6-14(8-17(16)22)18(27)11-28-20-15-9-25-26(19(15)23-12-24-20)10-13-4-2-1-3-5-13/h1-9,12H,10-11H2
InChIKeyZDWRNDIGFIQIDO-UHFFFAOYSA-N
MW429.33 g/mol
LogP5.16
Rot. Bonds6

About 2-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-1-(3,4-dichlorophenyl)ethanone

2-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-1-(3,4-dichlorophenyl)ethanone (PubChem CID 3697462) has the molecular formula C20H14Cl2N4OS and a molecular weight of 429.33 g/mol. Its IUPAC name is 2-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-1-(3,4-dichlorophenyl)ethanone.

Molecular Properties

Compound Name2-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-1-(3,4-dichlorophenyl)ethanone
PubChem CID3697462
Molecular FormulaC20H14Cl2N4OS
Molecular Weight429.33 g/mol
Exact Mass428.03
IUPAC Name2-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-1-(3,4-dichlorophenyl)ethanone
SMILESO=C(CSc1ncnc2c1cnn2Cc1ccccc1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H14Cl2N4OS/c21-16-7-6-14(8-17(16)22)18(27)11-28-20-15-9-25-26(19(15)23-12-24-20)10-13-4-2-1-3-5-13/h1-9,12H,10-11H2
InChIKeyZDWRNDIGFIQIDO-UHFFFAOYSA-N
XLogP5.16
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.33
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-1-(3,4-dichlorophenyl)ethanone?
The IUPAC name of 2-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-1-(3,4-dichlorophenyl)ethanone (CID 3697462) is 2-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-1-(3,4-dichlorophenyl)ethanone.
What is the SMILES notation for 2-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-1-(3,4-dichlorophenyl)ethanone?
The canonical SMILES for 2-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-1-(3,4-dichlorophenyl)ethanone is O=C(CSc1ncnc2c1cnn2Cc1ccccc1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-1-(3,4-dichlorophenyl)ethanone?
The InChIKey is ZDWRNDIGFIQIDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14Cl2N4OS/c21-16-7-6-14(8-17(16)22)18(27)11-28-20-15-9-25-26(19(15)23-12-24-20)10-13-4-2-1-3-5-13/h1-9,12H,10-11H2.
What are the key properties of 2-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-1-(3,4-dichlorophenyl)ethanone?
2-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-1-(3,4-dichlorophenyl)ethanone has a molecular weight of 429.33 g/mol, XLogP of 5.16, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-1-(3,4-dichlorophenyl)ethanone is sourced from PubChem (CID 3697462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).