5-(1-chloroethyl)-3-ethyl-1-methyl-6-(1-methylsulfonylpropan-2-yl)imidazo[4,5-d]pyrazole

C13H21ClN4O2S — CID 79281695

IUPAC5-(1-chloroethyl)-3-ethyl-1-methyl-6-(1-methylsulfonylpropan-2-yl)imidazo[4,5-d]pyrazole
SMILESCCc1nn(C)c2c1nc(C(C)Cl)n2C(C)CS(C)(=O)=O
InChIInChI=1S/C13H21ClN4O2S/c1-6-10-11-13(17(4)16-10)18(12(15-11)9(3)14)8(2)7-21(5,19)20/h8-9H,6-7H2,1-5H3
InChIKeyLLASXPQQSZGTMN-UHFFFAOYSA-N
MW332.86 g/mol
LogP2.24
Rot. Bonds5

About 5-(1-chloroethyl)-3-ethyl-1-methyl-6-(1-methylsulfonylpropan-2-yl)imidazo[4,5-d]pyrazole

5-(1-chloroethyl)-3-ethyl-1-methyl-6-(1-methylsulfonylpropan-2-yl)imidazo[4,5-d]pyrazole (PubChem CID 79281695) has the molecular formula C13H21ClN4O2S and a molecular weight of 332.86 g/mol. Its IUPAC name is 5-(1-chloroethyl)-3-ethyl-1-methyl-6-(1-methylsulfonylpropan-2-yl)imidazo[4,5-d]pyrazole.

Molecular Properties

Compound Name5-(1-chloroethyl)-3-ethyl-1-methyl-6-(1-methylsulfonylpropan-2-yl)imidazo[4,5-d]pyrazole
PubChem CID79281695
Molecular FormulaC13H21ClN4O2S
Molecular Weight332.86 g/mol
Exact Mass332.11
IUPAC Name5-(1-chloroethyl)-3-ethyl-1-methyl-6-(1-methylsulfonylpropan-2-yl)imidazo[4,5-d]pyrazole
SMILESCCc1nn(C)c2c1nc(C(C)Cl)n2C(C)CS(C)(=O)=O
InChIInChI=1S/C13H21ClN4O2S/c1-6-10-11-13(17(4)16-10)18(12(15-11)9(3)14)8(2)7-21(5,19)20/h8-9H,6-7H2,1-5H3
InChIKeyLLASXPQQSZGTMN-UHFFFAOYSA-N
XLogP2.24
TPSA69.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.86
LogP ≤ 52.24
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-(1-chloroethyl)-3-ethyl-1-methyl-6-(1-methylsulfonylpropan-2-yl)imidazo[4,5-d]pyrazole?
The IUPAC name of 5-(1-chloroethyl)-3-ethyl-1-methyl-6-(1-methylsulfonylpropan-2-yl)imidazo[4,5-d]pyrazole (CID 79281695) is 5-(1-chloroethyl)-3-ethyl-1-methyl-6-(1-methylsulfonylpropan-2-yl)imidazo[4,5-d]pyrazole.
What is the SMILES notation for 5-(1-chloroethyl)-3-ethyl-1-methyl-6-(1-methylsulfonylpropan-2-yl)imidazo[4,5-d]pyrazole?
The canonical SMILES for 5-(1-chloroethyl)-3-ethyl-1-methyl-6-(1-methylsulfonylpropan-2-yl)imidazo[4,5-d]pyrazole is CCc1nn(C)c2c1nc(C(C)Cl)n2C(C)CS(C)(=O)=O.
What is the InChIKey of 5-(1-chloroethyl)-3-ethyl-1-methyl-6-(1-methylsulfonylpropan-2-yl)imidazo[4,5-d]pyrazole?
The InChIKey is LLASXPQQSZGTMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClN4O2S/c1-6-10-11-13(17(4)16-10)18(12(15-11)9(3)14)8(2)7-21(5,19)20/h8-9H,6-7H2,1-5H3.
What are the key properties of 5-(1-chloroethyl)-3-ethyl-1-methyl-6-(1-methylsulfonylpropan-2-yl)imidazo[4,5-d]pyrazole?
5-(1-chloroethyl)-3-ethyl-1-methyl-6-(1-methylsulfonylpropan-2-yl)imidazo[4,5-d]pyrazole has a molecular weight of 332.86 g/mol, XLogP of 2.24, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-chloroethyl)-3-ethyl-1-methyl-6-(1-methylsulfonylpropan-2-yl)imidazo[4,5-d]pyrazole is sourced from PubChem (CID 79281695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).