4-oxidooxysulfanyl-1H-pyrazole

C3H3N2O2S- — CID 20739333

IUPAC4-oxidooxysulfanyl-1H-pyrazole
SMILES[O-]OSc1cn[nH]c1
InChIInChI=1S/C3H4N2O2S/c6-7-8-3-1-4-5-2-3/h1-2,6H,(H,4,5)/p-1
InChIKeyYXVONUVGXSLLIV-UHFFFAOYSA-M
MW131.14 g/mol
LogP-0.29
Rot. Bonds2

About 4-oxidooxysulfanyl-1H-pyrazole

4-oxidooxysulfanyl-1H-pyrazole (PubChem CID 20739333) has the molecular formula C3H3N2O2S- and a molecular weight of 131.14 g/mol. Its IUPAC name is 4-oxidooxysulfanyl-1H-pyrazole.

Molecular Properties

Compound Name4-oxidooxysulfanyl-1H-pyrazole
PubChem CID20739333
Molecular FormulaC3H3N2O2S-
Molecular Weight131.14 g/mol
Exact Mass130.99
IUPAC Name4-oxidooxysulfanyl-1H-pyrazole
SMILES[O-]OSc1cn[nH]c1
InChIInChI=1S/C3H4N2O2S/c6-7-8-3-1-4-5-2-3/h1-2,6H,(H,4,5)/p-1
InChIKeyYXVONUVGXSLLIV-UHFFFAOYSA-M
XLogP-0.29
TPSA60.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500131.14
LogP ≤ 5-0.29
H-Bond Donors ≤ 51
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-oxidooxysulfanyl-1H-pyrazole?
The IUPAC name of 4-oxidooxysulfanyl-1H-pyrazole (CID 20739333) is 4-oxidooxysulfanyl-1H-pyrazole.
What is the SMILES notation for 4-oxidooxysulfanyl-1H-pyrazole?
The canonical SMILES for 4-oxidooxysulfanyl-1H-pyrazole is [O-]OSc1cn[nH]c1.
What is the InChIKey of 4-oxidooxysulfanyl-1H-pyrazole?
The InChIKey is YXVONUVGXSLLIV-UHFFFAOYSA-M. The full InChI is InChI=1S/C3H4N2O2S/c6-7-8-3-1-4-5-2-3/h1-2,6H,(H,4,5)/p-1.
What are the key properties of 4-oxidooxysulfanyl-1H-pyrazole?
4-oxidooxysulfanyl-1H-pyrazole has a molecular weight of 131.14 g/mol, XLogP of -0.29, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxidooxysulfanyl-1H-pyrazole is sourced from PubChem (CID 20739333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).