1-(2-hydroxyethyl)-4H-pyrazolo[4,5-b]pyrazine-5-thione

C7H8N4OS — CID 3077009

IUPAC1-(2-hydroxyethyl)-4H-pyrazolo[4,5-b]pyrazine-5-thione
SMILESOCCn1ncc2[nH]c(=S)cnc21
InChIInChI=1S/C7H8N4OS/c12-2-1-11-7-5(3-9-11)10-6(13)4-8-7/h3-4,12H,1-2H2,(H,10,13)
InChIKeyLMFBLQLUMCDVBH-UHFFFAOYSA-N
MW196.23 g/mol
LogP0.48
Rot. Bonds2

About 1-(2-hydroxyethyl)-4H-pyrazolo[4,5-b]pyrazine-5-thione

1-(2-hydroxyethyl)-4H-pyrazolo[4,5-b]pyrazine-5-thione (PubChem CID 3077009) has the molecular formula C7H8N4OS and a molecular weight of 196.23 g/mol. Its IUPAC name is 1-(2-hydroxyethyl)-4H-pyrazolo[4,5-b]pyrazine-5-thione.

Molecular Properties

Compound Name1-(2-hydroxyethyl)-4H-pyrazolo[4,5-b]pyrazine-5-thione
PubChem CID3077009
Molecular FormulaC7H8N4OS
Molecular Weight196.23 g/mol
Exact Mass196.04
IUPAC Name1-(2-hydroxyethyl)-4H-pyrazolo[4,5-b]pyrazine-5-thione
SMILESOCCn1ncc2[nH]c(=S)cnc21
InChIInChI=1S/C7H8N4OS/c12-2-1-11-7-5(3-9-11)10-6(13)4-8-7/h3-4,12H,1-2H2,(H,10,13)
InChIKeyLMFBLQLUMCDVBH-UHFFFAOYSA-N
XLogP0.48
TPSA66.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.23
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxyethyl)-4H-pyrazolo[4,5-b]pyrazine-5-thione?
The IUPAC name of 1-(2-hydroxyethyl)-4H-pyrazolo[4,5-b]pyrazine-5-thione (CID 3077009) is 1-(2-hydroxyethyl)-4H-pyrazolo[4,5-b]pyrazine-5-thione.
What is the SMILES notation for 1-(2-hydroxyethyl)-4H-pyrazolo[4,5-b]pyrazine-5-thione?
The canonical SMILES for 1-(2-hydroxyethyl)-4H-pyrazolo[4,5-b]pyrazine-5-thione is OCCn1ncc2[nH]c(=S)cnc21.
What is the InChIKey of 1-(2-hydroxyethyl)-4H-pyrazolo[4,5-b]pyrazine-5-thione?
The InChIKey is LMFBLQLUMCDVBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N4OS/c12-2-1-11-7-5(3-9-11)10-6(13)4-8-7/h3-4,12H,1-2H2,(H,10,13).
What are the key properties of 1-(2-hydroxyethyl)-4H-pyrazolo[4,5-b]pyrazine-5-thione?
1-(2-hydroxyethyl)-4H-pyrazolo[4,5-b]pyrazine-5-thione has a molecular weight of 196.23 g/mol, XLogP of 0.48, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxyethyl)-4H-pyrazolo[4,5-b]pyrazine-5-thione is sourced from PubChem (CID 3077009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).