5-(chloromethyl)-1-ethyl-3-methyl-6-(3-methylsulfonylpropyl)imidazo[4,5-d]pyrazole

C12H19ClN4O2S — CID 79307830

IUPAC5-(chloromethyl)-1-ethyl-3-methyl-6-(3-methylsulfonylpropyl)imidazo[4,5-d]pyrazole
SMILESCCn1nc(C)c2nc(CCl)n(CCCS(C)(=O)=O)c21
InChIInChI=1S/C12H19ClN4O2S/c1-4-17-12-11(9(2)15-17)14-10(8-13)16(12)6-5-7-20(3,18)19/h4-8H2,1-3H3
InChIKeyWABNYTPOGJAWJQ-UHFFFAOYSA-N
MW318.83 g/mol
LogP1.73
Rot. Bonds6

About 5-(chloromethyl)-1-ethyl-3-methyl-6-(3-methylsulfonylpropyl)imidazo[4,5-d]pyrazole

5-(chloromethyl)-1-ethyl-3-methyl-6-(3-methylsulfonylpropyl)imidazo[4,5-d]pyrazole (PubChem CID 79307830) has the molecular formula C12H19ClN4O2S and a molecular weight of 318.83 g/mol. Its IUPAC name is 5-(chloromethyl)-1-ethyl-3-methyl-6-(3-methylsulfonylpropyl)imidazo[4,5-d]pyrazole.

Molecular Properties

Compound Name5-(chloromethyl)-1-ethyl-3-methyl-6-(3-methylsulfonylpropyl)imidazo[4,5-d]pyrazole
PubChem CID79307830
Molecular FormulaC12H19ClN4O2S
Molecular Weight318.83 g/mol
Exact Mass318.09
IUPAC Name5-(chloromethyl)-1-ethyl-3-methyl-6-(3-methylsulfonylpropyl)imidazo[4,5-d]pyrazole
SMILESCCn1nc(C)c2nc(CCl)n(CCCS(C)(=O)=O)c21
InChIInChI=1S/C12H19ClN4O2S/c1-4-17-12-11(9(2)15-17)14-10(8-13)16(12)6-5-7-20(3,18)19/h4-8H2,1-3H3
InChIKeyWABNYTPOGJAWJQ-UHFFFAOYSA-N
XLogP1.73
TPSA69.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.83
LogP ≤ 51.73
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 5-(chloromethyl)-1-ethyl-3-methyl-6-(3-methylsulfonylpropyl)imidazo[4,5-d]pyrazole?
The IUPAC name of 5-(chloromethyl)-1-ethyl-3-methyl-6-(3-methylsulfonylpropyl)imidazo[4,5-d]pyrazole (CID 79307830) is 5-(chloromethyl)-1-ethyl-3-methyl-6-(3-methylsulfonylpropyl)imidazo[4,5-d]pyrazole.
What is the SMILES notation for 5-(chloromethyl)-1-ethyl-3-methyl-6-(3-methylsulfonylpropyl)imidazo[4,5-d]pyrazole?
The canonical SMILES for 5-(chloromethyl)-1-ethyl-3-methyl-6-(3-methylsulfonylpropyl)imidazo[4,5-d]pyrazole is CCn1nc(C)c2nc(CCl)n(CCCS(C)(=O)=O)c21.
What is the InChIKey of 5-(chloromethyl)-1-ethyl-3-methyl-6-(3-methylsulfonylpropyl)imidazo[4,5-d]pyrazole?
The InChIKey is WABNYTPOGJAWJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClN4O2S/c1-4-17-12-11(9(2)15-17)14-10(8-13)16(12)6-5-7-20(3,18)19/h4-8H2,1-3H3.
What are the key properties of 5-(chloromethyl)-1-ethyl-3-methyl-6-(3-methylsulfonylpropyl)imidazo[4,5-d]pyrazole?
5-(chloromethyl)-1-ethyl-3-methyl-6-(3-methylsulfonylpropyl)imidazo[4,5-d]pyrazole has a molecular weight of 318.83 g/mol, XLogP of 1.73, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-1-ethyl-3-methyl-6-(3-methylsulfonylpropyl)imidazo[4,5-d]pyrazole is sourced from PubChem (CID 79307830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).