ethyl 2-[1-(4-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetate

C15H13ClN4O2S — CID 645615

IUPACethyl 2-[1-(4-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetate
SMILESCCOC(=O)CSc1ncnc2c1cnn2-c1ccc(Cl)cc1
InChIInChI=1S/C15H13ClN4O2S/c1-2-22-13(21)8-23-15-12-7-19-20(14(12)17-9-18-15)11-5-3-10(16)4-6-11/h3-7,9H,2,8H2,1H3
InChIKeyQFIYZMTXSYRNNX-UHFFFAOYSA-N
MW348.82 g/mol
LogP3.12
Rot. Bonds5

About ethyl 2-[1-(4-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetate

ethyl 2-[1-(4-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetate (PubChem CID 645615) has the molecular formula C15H13ClN4O2S and a molecular weight of 348.82 g/mol. Its IUPAC name is ethyl 2-[1-(4-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-[1-(4-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetate
PubChem CID645615
Molecular FormulaC15H13ClN4O2S
Molecular Weight348.82 g/mol
Exact Mass348.04
IUPAC Nameethyl 2-[1-(4-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetate
SMILESCCOC(=O)CSc1ncnc2c1cnn2-c1ccc(Cl)cc1
InChIInChI=1S/C15H13ClN4O2S/c1-2-22-13(21)8-23-15-12-7-19-20(14(12)17-9-18-15)11-5-3-10(16)4-6-11/h3-7,9H,2,8H2,1H3
InChIKeyQFIYZMTXSYRNNX-UHFFFAOYSA-N
XLogP3.12
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.82
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-(4-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetate?
The IUPAC name of ethyl 2-[1-(4-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetate (CID 645615) is ethyl 2-[1-(4-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetate.
What is the SMILES notation for ethyl 2-[1-(4-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetate?
The canonical SMILES for ethyl 2-[1-(4-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetate is CCOC(=O)CSc1ncnc2c1cnn2-c1ccc(Cl)cc1.
What is the InChIKey of ethyl 2-[1-(4-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetate?
The InChIKey is QFIYZMTXSYRNNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN4O2S/c1-2-22-13(21)8-23-15-12-7-19-20(14(12)17-9-18-15)11-5-3-10(16)4-6-11/h3-7,9H,2,8H2,1H3.
What are the key properties of ethyl 2-[1-(4-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetate?
ethyl 2-[1-(4-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetate has a molecular weight of 348.82 g/mol, XLogP of 3.12, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-(4-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetate is sourced from PubChem (CID 645615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).