6-(5-bromo-2-fluorophenyl)-5-(chloromethyl)-1,3-dimethylimidazo[4,5-d]pyrazole

C13H11BrClFN4 — CID 79297526

IUPAC6-(5-bromo-2-fluorophenyl)-5-(chloromethyl)-1,3-dimethylimidazo[4,5-d]pyrazole
SMILESCc1nn(C)c2c1nc(CCl)n2-c1cc(Br)ccc1F
InChIInChI=1S/C13H11BrClFN4/c1-7-12-13(19(2)18-7)20(11(6-15)17-12)10-5-8(14)3-4-9(10)16/h3-5H,6H2,1-2H3
InChIKeyKGPIEJPHMQWJIC-UHFFFAOYSA-N
MW357.61 g/mol
LogP3.71
Rot. Bonds2

About 6-(5-bromo-2-fluorophenyl)-5-(chloromethyl)-1,3-dimethylimidazo[4,5-d]pyrazole

6-(5-bromo-2-fluorophenyl)-5-(chloromethyl)-1,3-dimethylimidazo[4,5-d]pyrazole (PubChem CID 79297526) has the molecular formula C13H11BrClFN4 and a molecular weight of 357.61 g/mol. Its IUPAC name is 6-(5-bromo-2-fluorophenyl)-5-(chloromethyl)-1,3-dimethylimidazo[4,5-d]pyrazole.

Molecular Properties

Compound Name6-(5-bromo-2-fluorophenyl)-5-(chloromethyl)-1,3-dimethylimidazo[4,5-d]pyrazole
PubChem CID79297526
Molecular FormulaC13H11BrClFN4
Molecular Weight357.61 g/mol
Exact Mass355.98
IUPAC Name6-(5-bromo-2-fluorophenyl)-5-(chloromethyl)-1,3-dimethylimidazo[4,5-d]pyrazole
SMILESCc1nn(C)c2c1nc(CCl)n2-c1cc(Br)ccc1F
InChIInChI=1S/C13H11BrClFN4/c1-7-12-13(19(2)18-7)20(11(6-15)17-12)10-5-8(14)3-4-9(10)16/h3-5H,6H2,1-2H3
InChIKeyKGPIEJPHMQWJIC-UHFFFAOYSA-N
XLogP3.71
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.61
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 6-(5-bromo-2-fluorophenyl)-5-(chloromethyl)-1,3-dimethylimidazo[4,5-d]pyrazole?
The IUPAC name of 6-(5-bromo-2-fluorophenyl)-5-(chloromethyl)-1,3-dimethylimidazo[4,5-d]pyrazole (CID 79297526) is 6-(5-bromo-2-fluorophenyl)-5-(chloromethyl)-1,3-dimethylimidazo[4,5-d]pyrazole.
What is the SMILES notation for 6-(5-bromo-2-fluorophenyl)-5-(chloromethyl)-1,3-dimethylimidazo[4,5-d]pyrazole?
The canonical SMILES for 6-(5-bromo-2-fluorophenyl)-5-(chloromethyl)-1,3-dimethylimidazo[4,5-d]pyrazole is Cc1nn(C)c2c1nc(CCl)n2-c1cc(Br)ccc1F.
What is the InChIKey of 6-(5-bromo-2-fluorophenyl)-5-(chloromethyl)-1,3-dimethylimidazo[4,5-d]pyrazole?
The InChIKey is KGPIEJPHMQWJIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrClFN4/c1-7-12-13(19(2)18-7)20(11(6-15)17-12)10-5-8(14)3-4-9(10)16/h3-5H,6H2,1-2H3.
What are the key properties of 6-(5-bromo-2-fluorophenyl)-5-(chloromethyl)-1,3-dimethylimidazo[4,5-d]pyrazole?
6-(5-bromo-2-fluorophenyl)-5-(chloromethyl)-1,3-dimethylimidazo[4,5-d]pyrazole has a molecular weight of 357.61 g/mol, XLogP of 3.71, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-bromo-2-fluorophenyl)-5-(chloromethyl)-1,3-dimethylimidazo[4,5-d]pyrazole is sourced from PubChem (CID 79297526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).