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

C14H13BrClFN4 — CID 107638160

IUPAC6-(2-bromo-5-fluorophenyl)-5-(chloromethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazole
SMILESCCc1nn(C)c2c1nc(CCl)n2-c1cc(F)ccc1Br
InChIInChI=1S/C14H13BrClFN4/c1-3-10-13-14(20(2)19-10)21(12(7-16)18-13)11-6-8(17)4-5-9(11)15/h4-6H,3,7H2,1-2H3
InChIKeySKODUFGFOQADEW-UHFFFAOYSA-N
MW371.64 g/mol
LogP3.96
Rot. Bonds3

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

6-(2-bromo-5-fluorophenyl)-5-(chloromethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazole (PubChem CID 107638160) has the molecular formula C14H13BrClFN4 and a molecular weight of 371.64 g/mol. Its IUPAC name is 6-(2-bromo-5-fluorophenyl)-5-(chloromethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazole.

Molecular Properties

Compound Name6-(2-bromo-5-fluorophenyl)-5-(chloromethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazole
PubChem CID107638160
Molecular FormulaC14H13BrClFN4
Molecular Weight371.64 g/mol
Exact Mass370.00
IUPAC Name6-(2-bromo-5-fluorophenyl)-5-(chloromethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazole
SMILESCCc1nn(C)c2c1nc(CCl)n2-c1cc(F)ccc1Br
InChIInChI=1S/C14H13BrClFN4/c1-3-10-13-14(20(2)19-10)21(12(7-16)18-13)11-6-8(17)4-5-9(11)15/h4-6H,3,7H2,1-2H3
InChIKeySKODUFGFOQADEW-UHFFFAOYSA-N
XLogP3.96
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.64
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(chloromethyl)-6-(2,4-dichlorophenyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazole
CID 79281894
5-(chloromethyl)-3-ethyl-6-(3-fluoro-5-methylphenyl)-1-methylimidazo[4,5-d]pyrazole
CID 79281545
5-(chloromethyl)-6-(2,5-dibromophenyl)-1,3-dimethylimidazo[4,5-d]pyrazole
CID 79297324
5-(chloromethyl)-6-(4-fluoro-2-methylphenyl)-1,3-dimethylimidazo[4,5-d]pyrazole
CID 79297169
1-(2-bromo-5-fluorophenyl)-2-(chloromethyl)-4-fluorobenzimidazole
CID 107638125
6-(5-bromo-2-fluorophenyl)-5-(chloromethyl)-1,3-dimethylimidazo[4,5-d]pyrazole
CID 79297526
2-[5-(chloromethyl)-1,3-dimethylimidazo[4,5-d]pyrazol-6-yl]-5-fluorobenzonitrile
CID 82683636
3-[5-(chloromethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazol-6-yl]benzonitrile
CID 79281006
1-(2-bromo-5-chlorophenyl)-2-(chloromethyl)-4,6-difluorobenzimidazole
CID 115509666
6-(4-bromo-3-chlorophenyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazol-5-amine
CID 107613979
5-(chloromethyl)-6-(3,5-difluorophenyl)-1,3-dimethylimidazo[4,5-d]pyrazole
CID 79297663
5-(chloromethyl)-3-ethyl-1-methyl-6-[(3-methylphenyl)methyl]imidazo[4,5-d]pyrazole
CID 79282481

Frequently Asked Questions

What is the IUPAC name of 6-(2-bromo-5-fluorophenyl)-5-(chloromethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazole?
The IUPAC name of 6-(2-bromo-5-fluorophenyl)-5-(chloromethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazole (CID 107638160) is 6-(2-bromo-5-fluorophenyl)-5-(chloromethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazole.
What is the SMILES notation for 6-(2-bromo-5-fluorophenyl)-5-(chloromethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazole?
The canonical SMILES for 6-(2-bromo-5-fluorophenyl)-5-(chloromethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazole is CCc1nn(C)c2c1nc(CCl)n2-c1cc(F)ccc1Br.
What is the InChIKey of 6-(2-bromo-5-fluorophenyl)-5-(chloromethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazole?
The InChIKey is SKODUFGFOQADEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrClFN4/c1-3-10-13-14(20(2)19-10)21(12(7-16)18-13)11-6-8(17)4-5-9(11)15/h4-6H,3,7H2,1-2H3.
What are the key properties of 6-(2-bromo-5-fluorophenyl)-5-(chloromethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazole?
6-(2-bromo-5-fluorophenyl)-5-(chloromethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazole has a molecular weight of 371.64 g/mol, XLogP of 3.96, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-bromo-5-fluorophenyl)-5-(chloromethyl)-3-ethyl-1-methylimidazo[4,5-d]pyrazole is sourced from PubChem (CID 107638160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).