5-bromo-2-(chloromethyl)-1-(1,3-dimethylpyrazol-4-yl)-6-fluorobenzimidazole

C13H11BrClFN4 — CID 102806455

IUPAC5-bromo-2-(chloromethyl)-1-(1,3-dimethylpyrazol-4-yl)-6-fluorobenzimidazole
SMILESCc1nn(C)cc1-n1c(CCl)nc2cc(Br)c(F)cc21
InChIInChI=1S/C13H11BrClFN4/c1-7-12(6-19(2)18-7)20-11-4-9(16)8(14)3-10(11)17-13(20)5-15/h3-4,6H,5H2,1-2H3
InChIKeyMTJSRNPJGOPUIO-UHFFFAOYSA-N
MW357.61 g/mol
LogP3.71
Rot. Bonds2

About 5-bromo-2-(chloromethyl)-1-(1,3-dimethylpyrazol-4-yl)-6-fluorobenzimidazole

5-bromo-2-(chloromethyl)-1-(1,3-dimethylpyrazol-4-yl)-6-fluorobenzimidazole (PubChem CID 102806455) has the molecular formula C13H11BrClFN4 and a molecular weight of 357.61 g/mol. Its IUPAC name is 5-bromo-2-(chloromethyl)-1-(1,3-dimethylpyrazol-4-yl)-6-fluorobenzimidazole.

Molecular Properties

Compound Name5-bromo-2-(chloromethyl)-1-(1,3-dimethylpyrazol-4-yl)-6-fluorobenzimidazole
PubChem CID102806455
Molecular FormulaC13H11BrClFN4
Molecular Weight357.61 g/mol
Exact Mass355.98
IUPAC Name5-bromo-2-(chloromethyl)-1-(1,3-dimethylpyrazol-4-yl)-6-fluorobenzimidazole
SMILESCc1nn(C)cc1-n1c(CCl)nc2cc(Br)c(F)cc21
InChIInChI=1S/C13H11BrClFN4/c1-7-12(6-19(2)18-7)20-11-4-9(16)8(14)3-10(11)17-13(20)5-15/h3-4,6H,5H2,1-2H3
InChIKeyMTJSRNPJGOPUIO-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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Related Compounds

6-bromo-2-(2-chloroethyl)-1-(1,3-dimethylpyrazol-4-yl)-5-fluorobenzimidazole
CID 102806400
5-bromo-2-(chloromethyl)-6-fluoro-1-(3-fluoro-2-methylphenyl)benzimidazole
CID 66087694
5-bromo-2-(chloromethyl)-1-(2-chloro-4-methylphenyl)-6-fluorobenzimidazole
CID 66088497
5-bromo-2-(chloromethyl)-1-(2,5-dichlorophenyl)-6-fluorobenzimidazole
CID 66087106
6-bromo-1-(2-bromo-4-methylphenyl)-2-(chloromethyl)-5-fluorobenzimidazole
CID 116738743
6-bromo-2-(chloromethyl)-5-fluoro-1-(2-methylphenyl)benzimidazole
CID 116738729
5-bromo-2-(chloromethyl)-6-fluoro-1-phenylbenzimidazole
CID 66085949
1-(5-bromo-2,4-difluorophenyl)-2-(chloromethyl)-5-methylbenzimidazole
CID 102854313
5-bromo-2-(chloromethyl)-6-fluoro-1-(4-methoxyphenyl)benzimidazole
CID 66085948
1-(3-bromo-2-methylphenyl)-5-chloro-2-(chloromethyl)-6-fluorobenzimidazole
CID 107637715
5-bromo-1-(3-chloro-5-fluorophenyl)-2-(chloromethyl)-6-fluorobenzimidazole
CID 107368490
1-(5-bromo-4-fluoro-2-methylphenyl)-2-(chloromethyl)-6-methylbenzimidazole
CID 107593132

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(chloromethyl)-1-(1,3-dimethylpyrazol-4-yl)-6-fluorobenzimidazole?
The IUPAC name of 5-bromo-2-(chloromethyl)-1-(1,3-dimethylpyrazol-4-yl)-6-fluorobenzimidazole (CID 102806455) is 5-bromo-2-(chloromethyl)-1-(1,3-dimethylpyrazol-4-yl)-6-fluorobenzimidazole.
What is the SMILES notation for 5-bromo-2-(chloromethyl)-1-(1,3-dimethylpyrazol-4-yl)-6-fluorobenzimidazole?
The canonical SMILES for 5-bromo-2-(chloromethyl)-1-(1,3-dimethylpyrazol-4-yl)-6-fluorobenzimidazole is Cc1nn(C)cc1-n1c(CCl)nc2cc(Br)c(F)cc21.
What is the InChIKey of 5-bromo-2-(chloromethyl)-1-(1,3-dimethylpyrazol-4-yl)-6-fluorobenzimidazole?
The InChIKey is MTJSRNPJGOPUIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrClFN4/c1-7-12(6-19(2)18-7)20-11-4-9(16)8(14)3-10(11)17-13(20)5-15/h3-4,6H,5H2,1-2H3.
What are the key properties of 5-bromo-2-(chloromethyl)-1-(1,3-dimethylpyrazol-4-yl)-6-fluorobenzimidazole?
5-bromo-2-(chloromethyl)-1-(1,3-dimethylpyrazol-4-yl)-6-fluorobenzimidazole 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 5-bromo-2-(chloromethyl)-1-(1,3-dimethylpyrazol-4-yl)-6-fluorobenzimidazole is sourced from PubChem (CID 102806455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).