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

C12H19ClN4O2S — CID 79307131

IUPAC5-(chloromethyl)-1-ethyl-3-methyl-6-(1-methylsulfonylpropan-2-yl)imidazo[4,5-d]pyrazole
SMILESCCn1nc(C)c2nc(CCl)n(C(C)CS(C)(=O)=O)c21
InChIInChI=1S/C12H19ClN4O2S/c1-5-16-12-11(9(3)15-16)14-10(6-13)17(12)8(2)7-20(4,18)19/h8H,5-7H2,1-4H3
InChIKeyFQKLOXBXEHYVGA-UHFFFAOYSA-N
MW318.83 g/mol
LogP1.91
Rot. Bonds5

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

5-(chloromethyl)-1-ethyl-3-methyl-6-(1-methylsulfonylpropan-2-yl)imidazo[4,5-d]pyrazole (PubChem CID 79307131) 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-(1-methylsulfonylpropan-2-yl)imidazo[4,5-d]pyrazole.

Molecular Properties

Compound Name5-(chloromethyl)-1-ethyl-3-methyl-6-(1-methylsulfonylpropan-2-yl)imidazo[4,5-d]pyrazole
PubChem CID79307131
Molecular FormulaC12H19ClN4O2S
Molecular Weight318.83 g/mol
Exact Mass318.09
IUPAC Name5-(chloromethyl)-1-ethyl-3-methyl-6-(1-methylsulfonylpropan-2-yl)imidazo[4,5-d]pyrazole
SMILESCCn1nc(C)c2nc(CCl)n(C(C)CS(C)(=O)=O)c21
InChIInChI=1S/C12H19ClN4O2S/c1-5-16-12-11(9(3)15-16)14-10(6-13)17(12)8(2)7-20(4,18)19/h8H,5-7H2,1-4H3
InChIKeyFQKLOXBXEHYVGA-UHFFFAOYSA-N
XLogP1.91
TPSA69.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.83
LogP ≤ 51.91
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

1-ethyl-3-methyl-6-(1-methylsulfonylpropan-2-yl)imidazo[4,5-d]pyrazol-5-amine
CID 79305492
5-(chloromethyl)-1-ethyl-3-methyl-6-(4-methylhexan-2-yl)imidazo[4,5-d]pyrazole
CID 79307838
5-(chloromethyl)-1-ethyl-6-(3-ethylpentan-2-yl)-3-methylimidazo[4,5-d]pyrazole
CID 79308643
ethyl 2-[5-(chloromethyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazol-6-yl]propanoate
CID 79308332
5-(chloromethyl)-1-ethyl-3-methyl-6-(3-methylsulfonylpropyl)imidazo[4,5-d]pyrazole
CID 79307830
5-(2-chloroethyl)-1-ethyl-3-methyl-6-(4-methylhexan-2-yl)imidazo[4,5-d]pyrazole
CID 79286286
5-(chloromethyl)-1-ethyl-3-methyl-6-(1-pyridin-2-ylethyl)imidazo[4,5-d]pyrazole
CID 79282956
5-(chloromethyl)-1-ethyl-3-methyl-6-(1-thiophen-3-ylethyl)imidazo[4,5-d]pyrazole
CID 79307430
5-(chloromethyl)-1,3-dimethyl-6-(3-methylpentan-2-yl)imidazo[4,5-d]pyrazole
CID 79297674
2-[5-(2-chloroethyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazol-6-yl]-N-methylpropanamide
CID 79307122
5-(chloromethyl)-6-(3,5-dimethylphenyl)-1-ethyl-3-methylimidazo[4,5-d]pyrazole
CID 79284171
5-(chloromethyl)-6-(4-methoxybutan-2-yl)-1,3-dimethylimidazo[4,5-d]pyrazole
CID 79288912

Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-1-ethyl-3-methyl-6-(1-methylsulfonylpropan-2-yl)imidazo[4,5-d]pyrazole?
The IUPAC name of 5-(chloromethyl)-1-ethyl-3-methyl-6-(1-methylsulfonylpropan-2-yl)imidazo[4,5-d]pyrazole (CID 79307131) is 5-(chloromethyl)-1-ethyl-3-methyl-6-(1-methylsulfonylpropan-2-yl)imidazo[4,5-d]pyrazole.
What is the SMILES notation for 5-(chloromethyl)-1-ethyl-3-methyl-6-(1-methylsulfonylpropan-2-yl)imidazo[4,5-d]pyrazole?
The canonical SMILES for 5-(chloromethyl)-1-ethyl-3-methyl-6-(1-methylsulfonylpropan-2-yl)imidazo[4,5-d]pyrazole is CCn1nc(C)c2nc(CCl)n(C(C)CS(C)(=O)=O)c21.
What is the InChIKey of 5-(chloromethyl)-1-ethyl-3-methyl-6-(1-methylsulfonylpropan-2-yl)imidazo[4,5-d]pyrazole?
The InChIKey is FQKLOXBXEHYVGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClN4O2S/c1-5-16-12-11(9(3)15-16)14-10(6-13)17(12)8(2)7-20(4,18)19/h8H,5-7H2,1-4H3.
What are the key properties of 5-(chloromethyl)-1-ethyl-3-methyl-6-(1-methylsulfonylpropan-2-yl)imidazo[4,5-d]pyrazole?
5-(chloromethyl)-1-ethyl-3-methyl-6-(1-methylsulfonylpropan-2-yl)imidazo[4,5-d]pyrazole has a molecular weight of 318.83 g/mol, XLogP of 1.91, 5 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-(1-methylsulfonylpropan-2-yl)imidazo[4,5-d]pyrazole is sourced from PubChem (CID 79307131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).