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

C12H17ClN4O2S — CID 79297793

IUPAC3-[5-(2-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]thiolane 1,1-dioxide
SMILESCc1nn(C)c2c1nc(CCCl)n2C1CCS(=O)(=O)C1
InChIInChI=1S/C12H17ClN4O2S/c1-8-11-12(16(2)15-8)17(10(14-11)3-5-13)9-4-6-20(18,19)7-9/h9H,3-7H2,1-2H3
InChIKeySQUBTTIDDZVIEN-UHFFFAOYSA-N
MW316.81 g/mol
LogP1.22
Rot. Bonds3

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

3-[5-(2-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]thiolane 1,1-dioxide (PubChem CID 79297793) has the molecular formula C12H17ClN4O2S and a molecular weight of 316.81 g/mol. Its IUPAC name is 3-[5-(2-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-[5-(2-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]thiolane 1,1-dioxide
PubChem CID79297793
Molecular FormulaC12H17ClN4O2S
Molecular Weight316.81 g/mol
Exact Mass316.08
IUPAC Name3-[5-(2-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]thiolane 1,1-dioxide
SMILESCc1nn(C)c2c1nc(CCCl)n2C1CCS(=O)(=O)C1
InChIInChI=1S/C12H17ClN4O2S/c1-8-11-12(16(2)15-8)17(10(14-11)3-5-13)9-4-6-20(18,19)7-9/h9H,3-7H2,1-2H3
InChIKeySQUBTTIDDZVIEN-UHFFFAOYSA-N
XLogP1.22
TPSA69.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.81
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-(2-chloroethyl)-6-cyclopropyl-1,3-dimethylimidazo[4,5-d]pyrazole
CID 79297236
5-(2-chloroethyl)-6-(2,2-dimethylcyclohexyl)-1,3-dimethylimidazo[4,5-d]pyrazole
CID 79871224
5-(2-chloroethyl)-1,3-dimethyl-6-(2-methyloxolan-3-yl)imidazo[4,5-d]pyrazole
CID 82729084
3-[2-(2-chloroethyl)-5-methylimidazo[4,5-b]pyridin-3-yl]thiolane 1,1-dioxide
CID 81135449
5-(2-chloroethyl)-6-cyclobutyl-1-methyl-3-propylimidazo[4,5-d]pyrazole
CID 79305792
5-(2-chloroethyl)-6-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-1,3-dimethylimidazo[4,5-d]pyrazole
CID 79276693
4-[5-(chloromethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]thiane 1-oxide
CID 113480270
5-(2-chloroethyl)-1-ethyl-3-methyl-6-(3-methylcyclopentyl)imidazo[4,5-d]pyrazole
CID 114548507
5-(chloromethyl)-1,3-dimethyl-6-(4-propylcyclohexyl)imidazo[4,5-d]pyrazole
CID 79275803
3-[2-(2-chloroethyl)-6-methylimidazo[4,5-b]pyridin-3-yl]thiane 1,1-dioxide
CID 79278182
3-[2-(2-chloroethyl)-4-fluorobenzimidazol-1-yl]thiane 1,1-dioxide
CID 63924168
5-(chloromethyl)-6-(1-ethylpiperidin-3-yl)-1,3-dimethylimidazo[4,5-d]pyrazole
CID 79297676

Frequently Asked Questions

What is the IUPAC name of 3-[5-(2-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]thiolane 1,1-dioxide?
The IUPAC name of 3-[5-(2-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]thiolane 1,1-dioxide (CID 79297793) is 3-[5-(2-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]thiolane 1,1-dioxide.
What is the SMILES notation for 3-[5-(2-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]thiolane 1,1-dioxide?
The canonical SMILES for 3-[5-(2-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]thiolane 1,1-dioxide is Cc1nn(C)c2c1nc(CCCl)n2C1CCS(=O)(=O)C1.
What is the InChIKey of 3-[5-(2-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]thiolane 1,1-dioxide?
The InChIKey is SQUBTTIDDZVIEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN4O2S/c1-8-11-12(16(2)15-8)17(10(14-11)3-5-13)9-4-6-20(18,19)7-9/h9H,3-7H2,1-2H3.
What are the key properties of 3-[5-(2-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]thiolane 1,1-dioxide?
3-[5-(2-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]thiolane 1,1-dioxide has a molecular weight of 316.81 g/mol, XLogP of 1.22, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2-chloroethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]thiolane 1,1-dioxide is sourced from PubChem (CID 79297793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).