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

C20H15ClN4O2S — CID 7199926

IUPAC2-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-1-(4-methoxyphenyl)ethanone
SMILESCOc1ccc(C(=O)CSc2ncnc3c2cnn3-c2cccc(Cl)c2)cc1
InChIInChI=1S/C20H15ClN4O2S/c1-27-16-7-5-13(6-8-16)18(26)11-28-20-17-10-24-25(19(17)22-12-23-20)15-4-2-3-14(21)9-15/h2-10,12H,11H2,1H3
InChIKeyZAOIQIGDQVKJKV-UHFFFAOYSA-N
MW410.89 g/mol
LogP4.45
Rot. Bonds6

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

2-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-1-(4-methoxyphenyl)ethanone (PubChem CID 7199926) has the molecular formula C20H15ClN4O2S and a molecular weight of 410.89 g/mol. Its IUPAC name is 2-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-1-(4-methoxyphenyl)ethanone.

Molecular Properties

Compound Name2-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-1-(4-methoxyphenyl)ethanone
PubChem CID7199926
Molecular FormulaC20H15ClN4O2S
Molecular Weight410.89 g/mol
Exact Mass410.06
IUPAC Name2-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-1-(4-methoxyphenyl)ethanone
SMILESCOc1ccc(C(=O)CSc2ncnc3c2cnn3-c2cccc(Cl)c2)cc1
InChIInChI=1S/C20H15ClN4O2S/c1-27-16-7-5-13(6-8-16)18(26)11-28-20-17-10-24-25(19(17)22-12-23-20)15-4-2-3-14(21)9-15/h2-10,12H,11H2,1H3
InChIKeyZAOIQIGDQVKJKV-UHFFFAOYSA-N
XLogP4.45
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.89
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-1-(4-methoxyphenyl)ethanone?
The IUPAC name of 2-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-1-(4-methoxyphenyl)ethanone (CID 7199926) is 2-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-1-(4-methoxyphenyl)ethanone.
What is the SMILES notation for 2-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-1-(4-methoxyphenyl)ethanone?
The canonical SMILES for 2-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-1-(4-methoxyphenyl)ethanone is COc1ccc(C(=O)CSc2ncnc3c2cnn3-c2cccc(Cl)c2)cc1.
What is the InChIKey of 2-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-1-(4-methoxyphenyl)ethanone?
The InChIKey is ZAOIQIGDQVKJKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClN4O2S/c1-27-16-7-5-13(6-8-16)18(26)11-28-20-17-10-24-25(19(17)22-12-23-20)15-4-2-3-14(21)9-15/h2-10,12H,11H2,1H3.
What are the key properties of 2-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-1-(4-methoxyphenyl)ethanone?
2-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-1-(4-methoxyphenyl)ethanone has a molecular weight of 410.89 g/mol, XLogP of 4.45, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-1-(4-methoxyphenyl)ethanone is sourced from PubChem (CID 7199926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).