1,3,5-trimethylpyrazole-4-sulfonic acid

C6H10N2O3S — CID 3102534

IUPAC1,3,5-trimethylpyrazole-4-sulfonic acid
SMILESCc1nn(C)c(C)c1S(=O)(=O)O
InChIInChI=1S/C6H10N2O3S/c1-4-6(12(9,10)11)5(2)8(3)7-4/h1-3H3,(H,9,10,11)
InChIKeyPPZFWLBZGQWMEP-UHFFFAOYSA-N
MW190.22 g/mol
LogP0.28
Rot. Bonds1

About 1,3,5-trimethylpyrazole-4-sulfonic acid

1,3,5-trimethylpyrazole-4-sulfonic acid (PubChem CID 3102534) has the molecular formula C6H10N2O3S and a molecular weight of 190.22 g/mol. Its IUPAC name is 1,3,5-trimethylpyrazole-4-sulfonic acid.

Molecular Properties

Compound Name1,3,5-trimethylpyrazole-4-sulfonic acid
PubChem CID3102534
Molecular FormulaC6H10N2O3S
Molecular Weight190.22 g/mol
Exact Mass190.04
IUPAC Name1,3,5-trimethylpyrazole-4-sulfonic acid
SMILESCc1nn(C)c(C)c1S(=O)(=O)O
InChIInChI=1S/C6H10N2O3S/c1-4-6(12(9,10)11)5(2)8(3)7-4/h1-3H3,(H,9,10,11)
InChIKeyPPZFWLBZGQWMEP-UHFFFAOYSA-N
XLogP0.28
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.22
LogP ≤ 50.28
H-Bond Donors ≤ 51
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 1,3,5-trimethylpyrazole-4-sulfonic acid?
The IUPAC name of 1,3,5-trimethylpyrazole-4-sulfonic acid (CID 3102534) is 1,3,5-trimethylpyrazole-4-sulfonic acid.
What is the SMILES notation for 1,3,5-trimethylpyrazole-4-sulfonic acid?
The canonical SMILES for 1,3,5-trimethylpyrazole-4-sulfonic acid is Cc1nn(C)c(C)c1S(=O)(=O)O.
What is the InChIKey of 1,3,5-trimethylpyrazole-4-sulfonic acid?
The InChIKey is PPZFWLBZGQWMEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N2O3S/c1-4-6(12(9,10)11)5(2)8(3)7-4/h1-3H3,(H,9,10,11).
What are the key properties of 1,3,5-trimethylpyrazole-4-sulfonic acid?
1,3,5-trimethylpyrazole-4-sulfonic acid has a molecular weight of 190.22 g/mol, XLogP of 0.28, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-trimethylpyrazole-4-sulfonic acid is sourced from PubChem (CID 3102534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).