5-(chloromethyl)-6-(1-methoxy-2-methylpropan-2-yl)-1,3-dimethylimidazo[4,5-d]pyrazole

C12H19ClN4O — CID 113470638

IUPAC5-(chloromethyl)-6-(1-methoxy-2-methylpropan-2-yl)-1,3-dimethylimidazo[4,5-d]pyrazole
SMILESCOCC(C)(C)n1c(CCl)nc2c(C)nn(C)c21
InChIInChI=1S/C12H19ClN4O/c1-8-10-11(16(4)15-8)17(9(6-13)14-10)12(2,3)7-18-5/h6-7H2,1-5H3
InChIKeyALQREIXVEJGYOE-UHFFFAOYSA-N
MW270.76 g/mol
LogP2.20
Rot. Bonds4

About 5-(chloromethyl)-6-(1-methoxy-2-methylpropan-2-yl)-1,3-dimethylimidazo[4,5-d]pyrazole

5-(chloromethyl)-6-(1-methoxy-2-methylpropan-2-yl)-1,3-dimethylimidazo[4,5-d]pyrazole (PubChem CID 113470638) has the molecular formula C12H19ClN4O and a molecular weight of 270.76 g/mol. Its IUPAC name is 5-(chloromethyl)-6-(1-methoxy-2-methylpropan-2-yl)-1,3-dimethylimidazo[4,5-d]pyrazole.

Molecular Properties

Compound Name5-(chloromethyl)-6-(1-methoxy-2-methylpropan-2-yl)-1,3-dimethylimidazo[4,5-d]pyrazole
PubChem CID113470638
Molecular FormulaC12H19ClN4O
Molecular Weight270.76 g/mol
Exact Mass270.12
IUPAC Name5-(chloromethyl)-6-(1-methoxy-2-methylpropan-2-yl)-1,3-dimethylimidazo[4,5-d]pyrazole
SMILESCOCC(C)(C)n1c(CCl)nc2c(C)nn(C)c21
InChIInChI=1S/C12H19ClN4O/c1-8-10-11(16(4)15-8)17(9(6-13)14-10)12(2,3)7-18-5/h6-7H2,1-5H3
InChIKeyALQREIXVEJGYOE-UHFFFAOYSA-N
XLogP2.20
TPSA44.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.76
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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)-6-(1-methoxy-2-methylpropan-2-yl)-1,3-dimethylimidazo[4,5-d]pyrazole?
The IUPAC name of 5-(chloromethyl)-6-(1-methoxy-2-methylpropan-2-yl)-1,3-dimethylimidazo[4,5-d]pyrazole (CID 113470638) is 5-(chloromethyl)-6-(1-methoxy-2-methylpropan-2-yl)-1,3-dimethylimidazo[4,5-d]pyrazole.
What is the SMILES notation for 5-(chloromethyl)-6-(1-methoxy-2-methylpropan-2-yl)-1,3-dimethylimidazo[4,5-d]pyrazole?
The canonical SMILES for 5-(chloromethyl)-6-(1-methoxy-2-methylpropan-2-yl)-1,3-dimethylimidazo[4,5-d]pyrazole is COCC(C)(C)n1c(CCl)nc2c(C)nn(C)c21.
What is the InChIKey of 5-(chloromethyl)-6-(1-methoxy-2-methylpropan-2-yl)-1,3-dimethylimidazo[4,5-d]pyrazole?
The InChIKey is ALQREIXVEJGYOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClN4O/c1-8-10-11(16(4)15-8)17(9(6-13)14-10)12(2,3)7-18-5/h6-7H2,1-5H3.
What are the key properties of 5-(chloromethyl)-6-(1-methoxy-2-methylpropan-2-yl)-1,3-dimethylimidazo[4,5-d]pyrazole?
5-(chloromethyl)-6-(1-methoxy-2-methylpropan-2-yl)-1,3-dimethylimidazo[4,5-d]pyrazole has a molecular weight of 270.76 g/mol, XLogP of 2.20, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-6-(1-methoxy-2-methylpropan-2-yl)-1,3-dimethylimidazo[4,5-d]pyrazole is sourced from PubChem (CID 113470638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).