4-hydroperoxysulfanyl-1H-pyrazole

C3H4N2O2S — CID 20739334

IUPAC4-hydroperoxysulfanyl-1H-pyrazole
SMILESOOSc1cn[nH]c1
InChIInChI=1S/C3H4N2O2S/c6-7-8-3-1-4-5-2-3/h1-2,6H,(H,4,5)
InChIKeyYXVONUVGXSLLIV-UHFFFAOYSA-N
MW132.14 g/mol
LogP0.91
Rot. Bonds2

About 4-hydroperoxysulfanyl-1H-pyrazole

4-hydroperoxysulfanyl-1H-pyrazole (PubChem CID 20739334) has the molecular formula C3H4N2O2S and a molecular weight of 132.14 g/mol. Its IUPAC name is 4-hydroperoxysulfanyl-1H-pyrazole.

Molecular Properties

Compound Name4-hydroperoxysulfanyl-1H-pyrazole
PubChem CID20739334
Molecular FormulaC3H4N2O2S
Molecular Weight132.14 g/mol
Exact Mass132.00
IUPAC Name4-hydroperoxysulfanyl-1H-pyrazole
SMILESOOSc1cn[nH]c1
InChIInChI=1S/C3H4N2O2S/c6-7-8-3-1-4-5-2-3/h1-2,6H,(H,4,5)
InChIKeyYXVONUVGXSLLIV-UHFFFAOYSA-N
XLogP0.91
TPSA58.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.14
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-hydroperoxysulfanyl-1H-pyrazole?
The IUPAC name of 4-hydroperoxysulfanyl-1H-pyrazole (CID 20739334) is 4-hydroperoxysulfanyl-1H-pyrazole.
What is the SMILES notation for 4-hydroperoxysulfanyl-1H-pyrazole?
The canonical SMILES for 4-hydroperoxysulfanyl-1H-pyrazole is OOSc1cn[nH]c1.
What is the InChIKey of 4-hydroperoxysulfanyl-1H-pyrazole?
The InChIKey is YXVONUVGXSLLIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4N2O2S/c6-7-8-3-1-4-5-2-3/h1-2,6H,(H,4,5).
What are the key properties of 4-hydroperoxysulfanyl-1H-pyrazole?
4-hydroperoxysulfanyl-1H-pyrazole has a molecular weight of 132.14 g/mol, XLogP of 0.91, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroperoxysulfanyl-1H-pyrazole is sourced from PubChem (CID 20739334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).