sodium 3-chloro-2-pyrazol-1-ylpyridine-4-thiolate

C8H5ClN3NaS — CID 164860279

IUPACsodium 3-chloro-2-pyrazol-1-ylpyridine-4-thiolate
SMILES[Na+].[S-]c1ccnc(-n2cccn2)c1Cl
InChIInChI=1S/C8H6ClN3S.Na/c9-7-6(13)2-4-10-8(7)12-5-1-3-11-12;/h1-5H,(H,10,13);/q;+1/p-1
InChIKeyHFAQTSBMRGGUQF-UHFFFAOYSA-M
MW233.66 g/mol
LogP-1.17
Rot. Bonds1

About sodium 3-chloro-2-pyrazol-1-ylpyridine-4-thiolate

sodium 3-chloro-2-pyrazol-1-ylpyridine-4-thiolate (PubChem CID 164860279) has the molecular formula C8H5ClN3NaS and a molecular weight of 233.66 g/mol. Its IUPAC name is sodium 3-chloro-2-pyrazol-1-ylpyridine-4-thiolate.

Molecular Properties

Compound Namesodium 3-chloro-2-pyrazol-1-ylpyridine-4-thiolate
PubChem CID164860279
Molecular FormulaC8H5ClN3NaS
Molecular Weight233.66 g/mol
Exact Mass232.98
IUPAC Namesodium 3-chloro-2-pyrazol-1-ylpyridine-4-thiolate
SMILES[Na+].[S-]c1ccnc(-n2cccn2)c1Cl
InChIInChI=1S/C8H6ClN3S.Na/c9-7-6(13)2-4-10-8(7)12-5-1-3-11-12;/h1-5H,(H,10,13);/q;+1/p-1
InChIKeyHFAQTSBMRGGUQF-UHFFFAOYSA-M
XLogP-1.17
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.66
LogP ≤ 5-1.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_1', 'substructure': 'N/A'}

Analyze sodium 3-chloro-2-pyrazol-1-ylpyridine-4-thiolate 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 3-chloro-2-pyrazol-1-ylpyridine-4-thiolate?
The IUPAC name of sodium 3-chloro-2-pyrazol-1-ylpyridine-4-thiolate (CID 164860279) is sodium 3-chloro-2-pyrazol-1-ylpyridine-4-thiolate.
What is the SMILES notation for sodium 3-chloro-2-pyrazol-1-ylpyridine-4-thiolate?
The canonical SMILES for sodium 3-chloro-2-pyrazol-1-ylpyridine-4-thiolate is [Na+].[S-]c1ccnc(-n2cccn2)c1Cl.
What is the InChIKey of sodium 3-chloro-2-pyrazol-1-ylpyridine-4-thiolate?
The InChIKey is HFAQTSBMRGGUQF-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H6ClN3S.Na/c9-7-6(13)2-4-10-8(7)12-5-1-3-11-12;/h1-5H,(H,10,13);/q;+1/p-1.
What are the key properties of sodium 3-chloro-2-pyrazol-1-ylpyridine-4-thiolate?
sodium 3-chloro-2-pyrazol-1-ylpyridine-4-thiolate has a molecular weight of 233.66 g/mol, XLogP of -1.17, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-chloro-2-pyrazol-1-ylpyridine-4-thiolate is sourced from PubChem (CID 164860279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).