3-[5-(chloromethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazol-6-yl]-3-methylthiolane 1,1-dioxide

C13H19ClN4O2S — CID 79282516

IUPAC3-[5-(chloromethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazol-6-yl]-3-methylthiolane 1,1-dioxide
SMILESCCc1nn(C)c2c1nc(CCl)n2C1(C)CCS(=O)(=O)C1
InChIInChI=1S/C13H19ClN4O2S/c1-4-9-11-12(17(3)16-9)18(10(7-14)15-11)13(2)5-6-21(19,20)8-13/h4-8H2,1-3H3
InChIKeyLKPCPEJYLUEFHD-UHFFFAOYSA-N
MW330.84 g/mol
LogP1.60
Rot. Bonds3

About 3-[5-(chloromethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazol-6-yl]-3-methylthiolane 1,1-dioxide

3-[5-(chloromethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazol-6-yl]-3-methylthiolane 1,1-dioxide (PubChem CID 79282516) has the molecular formula C13H19ClN4O2S and a molecular weight of 330.84 g/mol. Its IUPAC name is 3-[5-(chloromethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazol-6-yl]-3-methylthiolane 1,1-dioxide.

Molecular Properties

Compound Name3-[5-(chloromethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazol-6-yl]-3-methylthiolane 1,1-dioxide
PubChem CID79282516
Molecular FormulaC13H19ClN4O2S
Molecular Weight330.84 g/mol
Exact Mass330.09
IUPAC Name3-[5-(chloromethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazol-6-yl]-3-methylthiolane 1,1-dioxide
SMILESCCc1nn(C)c2c1nc(CCl)n2C1(C)CCS(=O)(=O)C1
InChIInChI=1S/C13H19ClN4O2S/c1-4-9-11-12(17(3)16-9)18(10(7-14)15-11)13(2)5-6-21(19,20)8-13/h4-8H2,1-3H3
InChIKeyLKPCPEJYLUEFHD-UHFFFAOYSA-N
XLogP1.60
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 ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(chloromethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazol-6-yl]-3-methylthiolane 1,1-dioxide?
The IUPAC name of 3-[5-(chloromethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazol-6-yl]-3-methylthiolane 1,1-dioxide (CID 79282516) is 3-[5-(chloromethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazol-6-yl]-3-methylthiolane 1,1-dioxide.
What is the SMILES notation for 3-[5-(chloromethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazol-6-yl]-3-methylthiolane 1,1-dioxide?
The canonical SMILES for 3-[5-(chloromethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazol-6-yl]-3-methylthiolane 1,1-dioxide is CCc1nn(C)c2c1nc(CCl)n2C1(C)CCS(=O)(=O)C1.
What is the InChIKey of 3-[5-(chloromethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazol-6-yl]-3-methylthiolane 1,1-dioxide?
The InChIKey is LKPCPEJYLUEFHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN4O2S/c1-4-9-11-12(17(3)16-9)18(10(7-14)15-11)13(2)5-6-21(19,20)8-13/h4-8H2,1-3H3.
What are the key properties of 3-[5-(chloromethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazol-6-yl]-3-methylthiolane 1,1-dioxide?
3-[5-(chloromethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazol-6-yl]-3-methylthiolane 1,1-dioxide has a molecular weight of 330.84 g/mol, XLogP of 1.60, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(chloromethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazol-6-yl]-3-methylthiolane 1,1-dioxide is sourced from PubChem (CID 79282516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).