2-(4-benzylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethanol

C14H14N4OS — CID 16729532

IUPAC2-(4-benzylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethanol
SMILESOCCn1ncc2c(SCc3ccccc3)ncnc21
InChIInChI=1S/C14H14N4OS/c19-7-6-18-13-12(8-17-18)14(16-10-15-13)20-9-11-4-2-1-3-5-11/h1-5,8,10,19H,6-7,9H2
InChIKeyVTEJVJSZESCEMN-UHFFFAOYSA-N
MW286.36 g/mol
LogP2.11
Rot. Bonds5

About 2-(4-benzylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethanol

2-(4-benzylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethanol (PubChem CID 16729532) has the molecular formula C14H14N4OS and a molecular weight of 286.36 g/mol. Its IUPAC name is 2-(4-benzylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethanol.

Molecular Properties

Compound Name2-(4-benzylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethanol
PubChem CID16729532
Molecular FormulaC14H14N4OS
Molecular Weight286.36 g/mol
Exact Mass286.09
IUPAC Name2-(4-benzylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethanol
SMILESOCCn1ncc2c(SCc3ccccc3)ncnc21
InChIInChI=1S/C14H14N4OS/c19-7-6-18-13-12(8-17-18)14(16-10-15-13)20-9-11-4-2-1-3-5-11/h1-5,8,10,19H,6-7,9H2
InChIKeyVTEJVJSZESCEMN-UHFFFAOYSA-N
XLogP2.11
TPSA63.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.36
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-benzylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethanol?
The IUPAC name of 2-(4-benzylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethanol (CID 16729532) is 2-(4-benzylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethanol.
What is the SMILES notation for 2-(4-benzylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethanol?
The canonical SMILES for 2-(4-benzylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethanol is OCCn1ncc2c(SCc3ccccc3)ncnc21.
What is the InChIKey of 2-(4-benzylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethanol?
The InChIKey is VTEJVJSZESCEMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4OS/c19-7-6-18-13-12(8-17-18)14(16-10-15-13)20-9-11-4-2-1-3-5-11/h1-5,8,10,19H,6-7,9H2.
What are the key properties of 2-(4-benzylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethanol?
2-(4-benzylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethanol has a molecular weight of 286.36 g/mol, XLogP of 2.11, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethanol is sourced from PubChem (CID 16729532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).