sodium 1-methylpyrazole-3-sulfinate

C4H5N2NaO2S — CID 146014303

IUPACsodium 1-methylpyrazole-3-sulfinate
SMILESCn1ccc(S(=O)[O-])n1.[Na+]
InChIInChI=1S/C4H6N2O2S.Na/c1-6-3-2-4(5-6)9(7)8;/h2-3H,1H3,(H,7,8);/q;+1/p-1
InChIKeyDKSGPIJWYRANJW-UHFFFAOYSA-M
MW168.15 g/mol
LogP-3.34
Rot. Bonds1

About sodium 1-methylpyrazole-3-sulfinate

sodium 1-methylpyrazole-3-sulfinate (PubChem CID 146014303) has the molecular formula C4H5N2NaO2S and a molecular weight of 168.15 g/mol. Its IUPAC name is sodium 1-methylpyrazole-3-sulfinate.

Molecular Properties

Compound Namesodium 1-methylpyrazole-3-sulfinate
PubChem CID146014303
Molecular FormulaC4H5N2NaO2S
Molecular Weight168.15 g/mol
Exact Mass168.00
IUPAC Namesodium 1-methylpyrazole-3-sulfinate
SMILESCn1ccc(S(=O)[O-])n1.[Na+]
InChIInChI=1S/C4H6N2O2S.Na/c1-6-3-2-4(5-6)9(7)8;/h2-3H,1H3,(H,7,8);/q;+1/p-1
InChIKeyDKSGPIJWYRANJW-UHFFFAOYSA-M
XLogP-3.34
TPSA57.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.15
LogP ≤ 5-3.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze sodium 1-methylpyrazole-3-sulfinate 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 sodium 1-methylpyrazole-3-sulfinate?
The IUPAC name of sodium 1-methylpyrazole-3-sulfinate (CID 146014303) is sodium 1-methylpyrazole-3-sulfinate.
What is the SMILES notation for sodium 1-methylpyrazole-3-sulfinate?
The canonical SMILES for sodium 1-methylpyrazole-3-sulfinate is Cn1ccc(S(=O)[O-])n1.[Na+].
What is the InChIKey of sodium 1-methylpyrazole-3-sulfinate?
The InChIKey is DKSGPIJWYRANJW-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H6N2O2S.Na/c1-6-3-2-4(5-6)9(7)8;/h2-3H,1H3,(H,7,8);/q;+1/p-1.
What are the key properties of sodium 1-methylpyrazole-3-sulfinate?
sodium 1-methylpyrazole-3-sulfinate has a molecular weight of 168.15 g/mol, XLogP of -3.34, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1-methylpyrazole-3-sulfinate is sourced from PubChem (CID 146014303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).