3-[4-(1-chloropropyl)-3,5-dimethylpyrazol-1-yl]thiolane 1,1-dioxide

C12H19ClN2O2S — CID 55108890

IUPAC3-[4-(1-chloropropyl)-3,5-dimethylpyrazol-1-yl]thiolane 1,1-dioxide
SMILESCCC(Cl)c1c(C)nn(C2CCS(=O)(=O)C2)c1C
InChIInChI=1S/C12H19ClN2O2S/c1-4-11(13)12-8(2)14-15(9(12)3)10-5-6-18(16,17)7-10/h10-11H,4-7H2,1-3H3
InChIKeyIGDFMDFHRYKHLO-UHFFFAOYSA-N
MW290.82 g/mol
LogP2.55
Rot. Bonds3

About 3-[4-(1-chloropropyl)-3,5-dimethylpyrazol-1-yl]thiolane 1,1-dioxide

3-[4-(1-chloropropyl)-3,5-dimethylpyrazol-1-yl]thiolane 1,1-dioxide (PubChem CID 55108890) has the molecular formula C12H19ClN2O2S and a molecular weight of 290.82 g/mol. Its IUPAC name is 3-[4-(1-chloropropyl)-3,5-dimethylpyrazol-1-yl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-[4-(1-chloropropyl)-3,5-dimethylpyrazol-1-yl]thiolane 1,1-dioxide
PubChem CID55108890
Molecular FormulaC12H19ClN2O2S
Molecular Weight290.82 g/mol
Exact Mass290.09
IUPAC Name3-[4-(1-chloropropyl)-3,5-dimethylpyrazol-1-yl]thiolane 1,1-dioxide
SMILESCCC(Cl)c1c(C)nn(C2CCS(=O)(=O)C2)c1C
InChIInChI=1S/C12H19ClN2O2S/c1-4-11(13)12-8(2)14-15(9(12)3)10-5-6-18(16,17)7-10/h10-11H,4-7H2,1-3H3
InChIKeyIGDFMDFHRYKHLO-UHFFFAOYSA-N
XLogP2.55
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.82
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[4-(1-chloropropyl)-3,5-dimethylpyrazol-1-yl]thiolane 1,1-dioxide 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 3-[4-(1-chloropropyl)-3,5-dimethylpyrazol-1-yl]thiolane 1,1-dioxide?
The IUPAC name of 3-[4-(1-chloropropyl)-3,5-dimethylpyrazol-1-yl]thiolane 1,1-dioxide (CID 55108890) is 3-[4-(1-chloropropyl)-3,5-dimethylpyrazol-1-yl]thiolane 1,1-dioxide.
What is the SMILES notation for 3-[4-(1-chloropropyl)-3,5-dimethylpyrazol-1-yl]thiolane 1,1-dioxide?
The canonical SMILES for 3-[4-(1-chloropropyl)-3,5-dimethylpyrazol-1-yl]thiolane 1,1-dioxide is CCC(Cl)c1c(C)nn(C2CCS(=O)(=O)C2)c1C.
What is the InChIKey of 3-[4-(1-chloropropyl)-3,5-dimethylpyrazol-1-yl]thiolane 1,1-dioxide?
The InChIKey is IGDFMDFHRYKHLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClN2O2S/c1-4-11(13)12-8(2)14-15(9(12)3)10-5-6-18(16,17)7-10/h10-11H,4-7H2,1-3H3.
What are the key properties of 3-[4-(1-chloropropyl)-3,5-dimethylpyrazol-1-yl]thiolane 1,1-dioxide?
3-[4-(1-chloropropyl)-3,5-dimethylpyrazol-1-yl]thiolane 1,1-dioxide has a molecular weight of 290.82 g/mol, XLogP of 2.55, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1-chloropropyl)-3,5-dimethylpyrazol-1-yl]thiolane 1,1-dioxide is sourced from PubChem (CID 55108890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).