2-(thiolan-3-yl)pyrazole-3-carbaldehyde

C8H10N2OS — CID 84732470

IUPAC2-(thiolan-3-yl)pyrazole-3-carbaldehyde
SMILESO=Cc1ccnn1C1CCSC1
InChIInChI=1S/C8H10N2OS/c11-5-7-1-3-9-10(7)8-2-4-12-6-8/h1,3,5,8H,2,4,6H2
InChIKeyQAEZFXYSVWZKDD-UHFFFAOYSA-N
MW182.25 g/mol
LogP1.37
Rot. Bonds2

About 2-(thiolan-3-yl)pyrazole-3-carbaldehyde

2-(thiolan-3-yl)pyrazole-3-carbaldehyde (PubChem CID 84732470) has the molecular formula C8H10N2OS and a molecular weight of 182.25 g/mol. Its IUPAC name is 2-(thiolan-3-yl)pyrazole-3-carbaldehyde.

Molecular Properties

Compound Name2-(thiolan-3-yl)pyrazole-3-carbaldehyde
PubChem CID84732470
Molecular FormulaC8H10N2OS
Molecular Weight182.25 g/mol
Exact Mass182.05
IUPAC Name2-(thiolan-3-yl)pyrazole-3-carbaldehyde
SMILESO=Cc1ccnn1C1CCSC1
InChIInChI=1S/C8H10N2OS/c11-5-7-1-3-9-10(7)8-2-4-12-6-8/h1,3,5,8H,2,4,6H2
InChIKeyQAEZFXYSVWZKDD-UHFFFAOYSA-N
XLogP1.37
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.25
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(thiolan-3-yl)pyrazole-3-carbaldehyde 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 2-(thiolan-3-yl)pyrazole-3-carbaldehyde?
The IUPAC name of 2-(thiolan-3-yl)pyrazole-3-carbaldehyde (CID 84732470) is 2-(thiolan-3-yl)pyrazole-3-carbaldehyde.
What is the SMILES notation for 2-(thiolan-3-yl)pyrazole-3-carbaldehyde?
The canonical SMILES for 2-(thiolan-3-yl)pyrazole-3-carbaldehyde is O=Cc1ccnn1C1CCSC1.
What is the InChIKey of 2-(thiolan-3-yl)pyrazole-3-carbaldehyde?
The InChIKey is QAEZFXYSVWZKDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2OS/c11-5-7-1-3-9-10(7)8-2-4-12-6-8/h1,3,5,8H,2,4,6H2.
What are the key properties of 2-(thiolan-3-yl)pyrazole-3-carbaldehyde?
2-(thiolan-3-yl)pyrazole-3-carbaldehyde has a molecular weight of 182.25 g/mol, XLogP of 1.37, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(thiolan-3-yl)pyrazole-3-carbaldehyde is sourced from PubChem (CID 84732470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).