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

C12H19ClN4S — CID 79300017

IUPAC5-(1-chloroethyl)-3-ethyl-1-methyl-6-(2-methylsulfanylethyl)imidazo[4,5-d]pyrazole
SMILESCCc1nn(C)c2c1nc(C(C)Cl)n2CCSC
InChIInChI=1S/C12H19ClN4S/c1-5-9-10-12(16(3)15-9)17(6-7-18-4)11(14-10)8(2)13/h8H,5-7H2,1-4H3
InChIKeyMGTZAXSQSYLCJF-UHFFFAOYSA-N
MW286.83 g/mol
LogP2.99
Rot. Bonds5

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

5-(1-chloroethyl)-3-ethyl-1-methyl-6-(2-methylsulfanylethyl)imidazo[4,5-d]pyrazole (PubChem CID 79300017) has the molecular formula C12H19ClN4S and a molecular weight of 286.83 g/mol. Its IUPAC name is 5-(1-chloroethyl)-3-ethyl-1-methyl-6-(2-methylsulfanylethyl)imidazo[4,5-d]pyrazole.

Molecular Properties

Compound Name5-(1-chloroethyl)-3-ethyl-1-methyl-6-(2-methylsulfanylethyl)imidazo[4,5-d]pyrazole
PubChem CID79300017
Molecular FormulaC12H19ClN4S
Molecular Weight286.83 g/mol
Exact Mass286.10
IUPAC Name5-(1-chloroethyl)-3-ethyl-1-methyl-6-(2-methylsulfanylethyl)imidazo[4,5-d]pyrazole
SMILESCCc1nn(C)c2c1nc(C(C)Cl)n2CCSC
InChIInChI=1S/C12H19ClN4S/c1-5-9-10-12(16(3)15-9)17(6-7-18-4)11(14-10)8(2)13/h8H,5-7H2,1-4H3
InChIKeyMGTZAXSQSYLCJF-UHFFFAOYSA-N
XLogP2.99
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.83
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(1-chloroethyl)-6-(2-ethoxyethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazole
CID 79299795
5-(1-chloroethyl)-3-ethyl-1-methyl-6-(5-methylhexyl)imidazo[4,5-d]pyrazole
CID 115326650
6-benzyl-5-(1-chloroethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazole
CID 79281467
5-(1-chloroethyl)-3-ethyl-1-methyl-6-(3-propoxypropyl)imidazo[4,5-d]pyrazole
CID 82942163
methyl 2-[5-(1-chloroethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazol-6-yl]acetate
CID 79300002
2-[5-(1-chloroethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazol-6-yl]ethylurea
CID 83115519
2-[2-[5-(1-chloroethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazol-6-yl]ethoxy]acetamide
CID 106240657
3-[5-(1-chloroethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazol-6-yl]-2,2-dimethylpropanamide
CID 106278716
5-(1-chloroethyl)-3-ethyl-6-(3-ethylpentan-3-yl)-1-methylimidazo[4,5-d]pyrazole
CID 79281064
5-(1-chloroethyl)-3-ethyl-1-methyl-6-(thiophen-2-ylmethyl)imidazo[4,5-d]pyrazole
CID 79300144
5-(1-chloroethyl)-3-ethyl-1-methyl-6-(1-methylcyclopentyl)imidazo[4,5-d]pyrazole
CID 79300020
5-(1-chloroethyl)-6-(4-chlorophenyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazole
CID 79282601

Frequently Asked Questions

What is the IUPAC name of 5-(1-chloroethyl)-3-ethyl-1-methyl-6-(2-methylsulfanylethyl)imidazo[4,5-d]pyrazole?
The IUPAC name of 5-(1-chloroethyl)-3-ethyl-1-methyl-6-(2-methylsulfanylethyl)imidazo[4,5-d]pyrazole (CID 79300017) is 5-(1-chloroethyl)-3-ethyl-1-methyl-6-(2-methylsulfanylethyl)imidazo[4,5-d]pyrazole.
What is the SMILES notation for 5-(1-chloroethyl)-3-ethyl-1-methyl-6-(2-methylsulfanylethyl)imidazo[4,5-d]pyrazole?
The canonical SMILES for 5-(1-chloroethyl)-3-ethyl-1-methyl-6-(2-methylsulfanylethyl)imidazo[4,5-d]pyrazole is CCc1nn(C)c2c1nc(C(C)Cl)n2CCSC.
What is the InChIKey of 5-(1-chloroethyl)-3-ethyl-1-methyl-6-(2-methylsulfanylethyl)imidazo[4,5-d]pyrazole?
The InChIKey is MGTZAXSQSYLCJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClN4S/c1-5-9-10-12(16(3)15-9)17(6-7-18-4)11(14-10)8(2)13/h8H,5-7H2,1-4H3.
What are the key properties of 5-(1-chloroethyl)-3-ethyl-1-methyl-6-(2-methylsulfanylethyl)imidazo[4,5-d]pyrazole?
5-(1-chloroethyl)-3-ethyl-1-methyl-6-(2-methylsulfanylethyl)imidazo[4,5-d]pyrazole has a molecular weight of 286.83 g/mol, XLogP of 2.99, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-chloroethyl)-3-ethyl-1-methyl-6-(2-methylsulfanylethyl)imidazo[4,5-d]pyrazole is sourced from PubChem (CID 79300017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).