5-methyl-1H-pyrazole-4-sulfonic acid

C4H6N2O3S — CID 44725591

IUPAC5-methyl-1H-pyrazole-4-sulfonic acid
SMILESCc1[nH]ncc1S(=O)(=O)O
InChIInChI=1S/C4H6N2O3S/c1-3-4(2-5-6-3)10(7,8)9/h2H,1H3,(H,5,6)(H,7,8,9)
InChIKeyLHZVWUKSUMSGRW-UHFFFAOYSA-N
MW162.17 g/mol
LogP-0.04
Rot. Bonds1

About 5-methyl-1H-pyrazole-4-sulfonic acid

5-methyl-1H-pyrazole-4-sulfonic acid (PubChem CID 44725591) has the molecular formula C4H6N2O3S and a molecular weight of 162.17 g/mol. Its IUPAC name is 5-methyl-1H-pyrazole-4-sulfonic acid.

Molecular Properties

Compound Name5-methyl-1H-pyrazole-4-sulfonic acid
PubChem CID44725591
Molecular FormulaC4H6N2O3S
Molecular Weight162.17 g/mol
Exact Mass162.01
IUPAC Name5-methyl-1H-pyrazole-4-sulfonic acid
SMILESCc1[nH]ncc1S(=O)(=O)O
InChIInChI=1S/C4H6N2O3S/c1-3-4(2-5-6-3)10(7,8)9/h2H,1H3,(H,5,6)(H,7,8,9)
InChIKeyLHZVWUKSUMSGRW-UHFFFAOYSA-N
XLogP-0.04
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.17
LogP ≤ 5-0.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-methyl-1H-pyrazole-4-sulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1H-pyrazole-4-sulfonic acid?
The IUPAC name of 5-methyl-1H-pyrazole-4-sulfonic acid (CID 44725591) is 5-methyl-1H-pyrazole-4-sulfonic acid.
What is the SMILES notation for 5-methyl-1H-pyrazole-4-sulfonic acid?
The canonical SMILES for 5-methyl-1H-pyrazole-4-sulfonic acid is Cc1[nH]ncc1S(=O)(=O)O.
What is the InChIKey of 5-methyl-1H-pyrazole-4-sulfonic acid?
The InChIKey is LHZVWUKSUMSGRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6N2O3S/c1-3-4(2-5-6-3)10(7,8)9/h2H,1H3,(H,5,6)(H,7,8,9).
What are the key properties of 5-methyl-1H-pyrazole-4-sulfonic acid?
5-methyl-1H-pyrazole-4-sulfonic acid has a molecular weight of 162.17 g/mol, XLogP of -0.04, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1H-pyrazole-4-sulfonic acid is sourced from PubChem (CID 44725591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).