azanium 1H-pyrazole-4-sulfonate

C3H7N3O3S — CID 139196171

IUPACazanium 1H-pyrazole-4-sulfonate
SMILESO=S(=O)([O-])c1cn[nH]c1.[NH4+]
InChIInChI=1S/C3H4N2O3S.H3N/c6-9(7,8)3-1-4-5-2-3;/h1-2H,(H,4,5)(H,6,7,8);1H3
InChIKeyQVAHFCWOWYVQRH-UHFFFAOYSA-N
MW165.17 g/mol
LogP-0.31
Rot. Bonds1

About azanium 1H-pyrazole-4-sulfonate

azanium 1H-pyrazole-4-sulfonate (PubChem CID 139196171) has the molecular formula C3H7N3O3S and a molecular weight of 165.17 g/mol. Its IUPAC name is azanium 1H-pyrazole-4-sulfonate.

Molecular Properties

Compound Nameazanium 1H-pyrazole-4-sulfonate
PubChem CID139196171
Molecular FormulaC3H7N3O3S
Molecular Weight165.17 g/mol
Exact Mass165.02
IUPAC Nameazanium 1H-pyrazole-4-sulfonate
SMILESO=S(=O)([O-])c1cn[nH]c1.[NH4+]
InChIInChI=1S/C3H4N2O3S.H3N/c6-9(7,8)3-1-4-5-2-3;/h1-2H,(H,4,5)(H,6,7,8);1H3
InChIKeyQVAHFCWOWYVQRH-UHFFFAOYSA-N
XLogP-0.31
TPSA122.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.17
LogP ≤ 5-0.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of azanium 1H-pyrazole-4-sulfonate?
The IUPAC name of azanium 1H-pyrazole-4-sulfonate (CID 139196171) is azanium 1H-pyrazole-4-sulfonate.
What is the SMILES notation for azanium 1H-pyrazole-4-sulfonate?
The canonical SMILES for azanium 1H-pyrazole-4-sulfonate is O=S(=O)([O-])c1cn[nH]c1.[NH4+].
What is the InChIKey of azanium 1H-pyrazole-4-sulfonate?
The InChIKey is QVAHFCWOWYVQRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4N2O3S.H3N/c6-9(7,8)3-1-4-5-2-3;/h1-2H,(H,4,5)(H,6,7,8);1H3.
What are the key properties of azanium 1H-pyrazole-4-sulfonate?
azanium 1H-pyrazole-4-sulfonate has a molecular weight of 165.17 g/mol, XLogP of -0.31, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azanium 1H-pyrazole-4-sulfonate is sourced from PubChem (CID 139196171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).