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

C19H11Cl3N4OS — CID 4602934

IUPAC2-[1-(4-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-1-(3,4-dichlorophenyl)ethanone
SMILESO=C(CSc1ncnc2c1cnn2-c1ccc(Cl)cc1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H11Cl3N4OS/c20-12-2-4-13(5-3-12)26-18-14(8-25-26)19(24-10-23-18)28-9-17(27)11-1-6-15(21)16(22)7-11/h1-8,10H,9H2
InChIKeyRINKSWNKUNWUOV-UHFFFAOYSA-N
MW449.75 g/mol
LogP5.75
Rot. Bonds5

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

2-[1-(4-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-1-(3,4-dichlorophenyl)ethanone (PubChem CID 4602934) has the molecular formula C19H11Cl3N4OS and a molecular weight of 449.75 g/mol. Its IUPAC name is 2-[1-(4-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-1-(3,4-dichlorophenyl)ethanone.

Molecular Properties

Compound Name2-[1-(4-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-1-(3,4-dichlorophenyl)ethanone
PubChem CID4602934
Molecular FormulaC19H11Cl3N4OS
Molecular Weight449.75 g/mol
Exact Mass447.97
IUPAC Name2-[1-(4-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-1-(3,4-dichlorophenyl)ethanone
SMILESO=C(CSc1ncnc2c1cnn2-c1ccc(Cl)cc1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H11Cl3N4OS/c20-12-2-4-13(5-3-12)26-18-14(8-25-26)19(24-10-23-18)28-9-17(27)11-1-6-15(21)16(22)7-11/h1-8,10H,9H2
InChIKeyRINKSWNKUNWUOV-UHFFFAOYSA-N
XLogP5.75
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.75
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[1-(4-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetamide
CID 3786017
2-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-1-(3,4-dichlorophenyl)ethanone
CID 3697462
1-(2-chlorophenyl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone
CID 3260834
1-(4-chlorophenyl)-4-ethylsulfanylpyrazolo[5,4-d]pyrimidine
CID 7199843
N-(2,5-dichlorophenyl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide
CID 1140016
2-[1-(4-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-(3,5-dimethylphenyl)acetamide
CID 2042918
N-(5-chloro-2-methylphenyl)-2-[1-(4-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetamide
CID 3386268
1-(4-nitrophenyl)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone
CID 1423093
2-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetamide
CID 7475896
ethyl 4-[[2-[1-(4-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]amino]benzoate
CID 18561824
2-[1-(4-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
CID 18561828
methyl 2-[1-(4-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylbutanoate
CID 18561832

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-1-(3,4-dichlorophenyl)ethanone?
The IUPAC name of 2-[1-(4-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-1-(3,4-dichlorophenyl)ethanone (CID 4602934) is 2-[1-(4-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-1-(3,4-dichlorophenyl)ethanone.
What is the SMILES notation for 2-[1-(4-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-1-(3,4-dichlorophenyl)ethanone?
The canonical SMILES for 2-[1-(4-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-1-(3,4-dichlorophenyl)ethanone is O=C(CSc1ncnc2c1cnn2-c1ccc(Cl)cc1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-[1-(4-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-1-(3,4-dichlorophenyl)ethanone?
The InChIKey is RINKSWNKUNWUOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11Cl3N4OS/c20-12-2-4-13(5-3-12)26-18-14(8-25-26)19(24-10-23-18)28-9-17(27)11-1-6-15(21)16(22)7-11/h1-8,10H,9H2.
What are the key properties of 2-[1-(4-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-1-(3,4-dichlorophenyl)ethanone?
2-[1-(4-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-1-(3,4-dichlorophenyl)ethanone has a molecular weight of 449.75 g/mol, XLogP of 5.75, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-1-(3,4-dichlorophenyl)ethanone is sourced from PubChem (CID 4602934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).