2-[[5-(1-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]methyl]thiolane 1,1-dioxide

C13H19ClN4O2S — CID 81043392

IUPAC2-[[5-(1-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]methyl]thiolane 1,1-dioxide
SMILESCc1nn(C)c2c1nc(C(C)Cl)n2CC1CCCS1(=O)=O
InChIInChI=1S/C13H19ClN4O2S/c1-8(14)12-15-11-9(2)16-17(3)13(11)18(12)7-10-5-4-6-21(10,19)20/h8,10H,4-7H2,1-3H3
InChIKeyFVVSGDLXHJYLCX-UHFFFAOYSA-N
MW330.84 g/mol
LogP1.96
Rot. Bonds3

About 2-[[5-(1-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]methyl]thiolane 1,1-dioxide

2-[[5-(1-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]methyl]thiolane 1,1-dioxide (PubChem CID 81043392) has the molecular formula C13H19ClN4O2S and a molecular weight of 330.84 g/mol. Its IUPAC name is 2-[[5-(1-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]methyl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name2-[[5-(1-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]methyl]thiolane 1,1-dioxide
PubChem CID81043392
Molecular FormulaC13H19ClN4O2S
Molecular Weight330.84 g/mol
Exact Mass330.09
IUPAC Name2-[[5-(1-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]methyl]thiolane 1,1-dioxide
SMILESCc1nn(C)c2c1nc(C(C)Cl)n2CC1CCCS1(=O)=O
InChIInChI=1S/C13H19ClN4O2S/c1-8(14)12-15-11-9(2)16-17(3)13(11)18(12)7-10-5-4-6-21(10,19)20/h8,10H,4-7H2,1-3H3
InChIKeyFVVSGDLXHJYLCX-UHFFFAOYSA-N
XLogP1.96
TPSA69.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.84
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[[5-(1-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]methyl]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 2-[[5-(1-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]methyl]thiolane 1,1-dioxide?
The IUPAC name of 2-[[5-(1-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]methyl]thiolane 1,1-dioxide (CID 81043392) is 2-[[5-(1-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]methyl]thiolane 1,1-dioxide.
What is the SMILES notation for 2-[[5-(1-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]methyl]thiolane 1,1-dioxide?
The canonical SMILES for 2-[[5-(1-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]methyl]thiolane 1,1-dioxide is Cc1nn(C)c2c1nc(C(C)Cl)n2CC1CCCS1(=O)=O.
What is the InChIKey of 2-[[5-(1-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]methyl]thiolane 1,1-dioxide?
The InChIKey is FVVSGDLXHJYLCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN4O2S/c1-8(14)12-15-11-9(2)16-17(3)13(11)18(12)7-10-5-4-6-21(10,19)20/h8,10H,4-7H2,1-3H3.
What are the key properties of 2-[[5-(1-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]methyl]thiolane 1,1-dioxide?
2-[[5-(1-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]methyl]thiolane 1,1-dioxide has a molecular weight of 330.84 g/mol, XLogP of 1.96, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(1-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]methyl]thiolane 1,1-dioxide is sourced from PubChem (CID 81043392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).