5-bromo-1H-pyrazole-4-sulfinic acid

C3H3BrN2O2S — CID 146013861

IUPAC5-bromo-1H-pyrazole-4-sulfinic acid
SMILESO=S(O)c1cn[nH]c1Br
InChIInChI=1S/C3H3BrN2O2S/c4-3-2(9(7)8)1-5-6-3/h1H,(H,5,6)(H,7,8)
InChIKeyXLHDYODFHXETFN-UHFFFAOYSA-N
MW211.04 g/mol
LogP0.75
Rot. Bonds1

About 5-bromo-1H-pyrazole-4-sulfinic acid

5-bromo-1H-pyrazole-4-sulfinic acid (PubChem CID 146013861) has the molecular formula C3H3BrN2O2S and a molecular weight of 211.04 g/mol. Its IUPAC name is 5-bromo-1H-pyrazole-4-sulfinic acid.

Molecular Properties

Compound Name5-bromo-1H-pyrazole-4-sulfinic acid
PubChem CID146013861
Molecular FormulaC3H3BrN2O2S
Molecular Weight211.04 g/mol
Exact Mass209.91
IUPAC Name5-bromo-1H-pyrazole-4-sulfinic acid
SMILESO=S(O)c1cn[nH]c1Br
InChIInChI=1S/C3H3BrN2O2S/c4-3-2(9(7)8)1-5-6-3/h1H,(H,5,6)(H,7,8)
InChIKeyXLHDYODFHXETFN-UHFFFAOYSA-N
XLogP0.75
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.04
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1H-pyrazole-4-sulfinic acid?
The IUPAC name of 5-bromo-1H-pyrazole-4-sulfinic acid (CID 146013861) is 5-bromo-1H-pyrazole-4-sulfinic acid.
What is the SMILES notation for 5-bromo-1H-pyrazole-4-sulfinic acid?
The canonical SMILES for 5-bromo-1H-pyrazole-4-sulfinic acid is O=S(O)c1cn[nH]c1Br.
What is the InChIKey of 5-bromo-1H-pyrazole-4-sulfinic acid?
The InChIKey is XLHDYODFHXETFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H3BrN2O2S/c4-3-2(9(7)8)1-5-6-3/h1H,(H,5,6)(H,7,8).
What are the key properties of 5-bromo-1H-pyrazole-4-sulfinic acid?
5-bromo-1H-pyrazole-4-sulfinic acid has a molecular weight of 211.04 g/mol, XLogP of 0.75, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1H-pyrazole-4-sulfinic acid is sourced from PubChem (CID 146013861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).