1-methylpyrazole-3-sulfinic acid

C4H6N2O2S — CID 70311363

IUPAC1-methylpyrazole-3-sulfinic acid
SMILESCn1ccc(S(=O)O)n1
InChIInChI=1S/C4H6N2O2S/c1-6-3-2-4(5-6)9(7)8/h2-3H,1H3,(H,7,8)
InChIKeyOQDPDCJFZFBDGU-UHFFFAOYSA-N
MW146.17 g/mol
LogP0.00
Rot. Bonds1

About 1-methylpyrazole-3-sulfinic acid

1-methylpyrazole-3-sulfinic acid (PubChem CID 70311363) has the molecular formula C4H6N2O2S and a molecular weight of 146.17 g/mol. Its IUPAC name is 1-methylpyrazole-3-sulfinic acid.

Molecular Properties

Compound Name1-methylpyrazole-3-sulfinic acid
PubChem CID70311363
Molecular FormulaC4H6N2O2S
Molecular Weight146.17 g/mol
Exact Mass146.01
IUPAC Name1-methylpyrazole-3-sulfinic acid
SMILESCn1ccc(S(=O)O)n1
InChIInChI=1S/C4H6N2O2S/c1-6-3-2-4(5-6)9(7)8/h2-3H,1H3,(H,7,8)
InChIKeyOQDPDCJFZFBDGU-UHFFFAOYSA-N
XLogP0.00
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.17
LogP ≤ 50.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 1-methylpyrazole-3-sulfinic acid?
The IUPAC name of 1-methylpyrazole-3-sulfinic acid (CID 70311363) is 1-methylpyrazole-3-sulfinic acid.
What is the SMILES notation for 1-methylpyrazole-3-sulfinic acid?
The canonical SMILES for 1-methylpyrazole-3-sulfinic acid is Cn1ccc(S(=O)O)n1.
What is the InChIKey of 1-methylpyrazole-3-sulfinic acid?
The InChIKey is OQDPDCJFZFBDGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6N2O2S/c1-6-3-2-4(5-6)9(7)8/h2-3H,1H3,(H,7,8).
What are the key properties of 1-methylpyrazole-3-sulfinic acid?
1-methylpyrazole-3-sulfinic acid has a molecular weight of 146.17 g/mol, XLogP of 0.00, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylpyrazole-3-sulfinic acid is sourced from PubChem (CID 70311363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).