6-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1-(2-hydroxyethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one

C15H13ClN4O3S — CID 135752886

IUPAC6-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1-(2-hydroxyethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESO=C(CSc1nc2c(cnn2CCO)c(=O)[nH]1)c1ccc(Cl)cc1
InChIInChI=1S/C15H13ClN4O3S/c16-10-3-1-9(2-4-10)12(22)8-24-15-18-13-11(14(23)19-15)7-17-20(13)5-6-21/h1-4,7,21H,5-6,8H2,(H,18,19,23)
InChIKeyOKBHQNYPNBFOJG-UHFFFAOYSA-N
MW364.81 g/mol
LogP1.74
Rot. Bonds6

About 6-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1-(2-hydroxyethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one

6-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1-(2-hydroxyethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 135752886) has the molecular formula C15H13ClN4O3S and a molecular weight of 364.81 g/mol. Its IUPAC name is 6-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1-(2-hydroxyethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1-(2-hydroxyethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID135752886
Molecular FormulaC15H13ClN4O3S
Molecular Weight364.81 g/mol
Exact Mass364.04
IUPAC Name6-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1-(2-hydroxyethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESO=C(CSc1nc2c(cnn2CCO)c(=O)[nH]1)c1ccc(Cl)cc1
InChIInChI=1S/C15H13ClN4O3S/c16-10-3-1-9(2-4-10)12(22)8-24-15-18-13-11(14(23)19-15)7-17-20(13)5-6-21/h1-4,7,21H,5-6,8H2,(H,18,19,23)
InChIKeyOKBHQNYPNBFOJG-UHFFFAOYSA-N
XLogP1.74
TPSA100.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.81
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-(2-hydroxyethyl)-6-(2-oxopropylsulfanyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135752864
6-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-(2-hydroxyethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135752881
1-(2-hydroxyethyl)-6-[(1R)-1-phenylethyl]sulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135752820
2-[[1-(2-hydroxyethyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(2-phenylethyl)acetamide
CID 135870110
6-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-1-(3-chlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137174457
6-[(2,5-dimethylphenyl)methylsulfanyl]-1-(2-hydroxyethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135752824
N-(3,4-dimethoxyphenyl)-2-[[1-(2-hydroxyethyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide
CID 135870097
1-(4-methylphenyl)-6-phenacylsulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135464775
3-(4-chlorophenyl)-5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 136741643
ethyl 2-[[1-(2-hydroxyethyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]butanoate
CID 135731847
2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-hydroxy-1H-pyrimidin-6-one
CID 1108281
2-[[1-(4-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-propylacetamide
CID 135884273

Frequently Asked Questions

What is the IUPAC name of 6-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1-(2-hydroxyethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 6-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1-(2-hydroxyethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 135752886) is 6-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1-(2-hydroxyethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 6-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1-(2-hydroxyethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 6-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1-(2-hydroxyethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is O=C(CSc1nc2c(cnn2CCO)c(=O)[nH]1)c1ccc(Cl)cc1.
What is the InChIKey of 6-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1-(2-hydroxyethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is OKBHQNYPNBFOJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN4O3S/c16-10-3-1-9(2-4-10)12(22)8-24-15-18-13-11(14(23)19-15)7-17-20(13)5-6-21/h1-4,7,21H,5-6,8H2,(H,18,19,23).
What are the key properties of 6-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1-(2-hydroxyethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
6-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1-(2-hydroxyethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 364.81 g/mol, XLogP of 1.74, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1-(2-hydroxyethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 135752886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).