5-bromo-2-(chloromethyl)-1-[(1,3-dimethylpyrazol-4-yl)methyl]benzimidazole

C14H14BrClN4 — CID 115991031

IUPAC5-bromo-2-(chloromethyl)-1-[(1,3-dimethylpyrazol-4-yl)methyl]benzimidazole
SMILESCc1nn(C)cc1Cn1c(CCl)nc2cc(Br)ccc21
InChIInChI=1S/C14H14BrClN4/c1-9-10(7-19(2)18-9)8-20-13-4-3-11(15)5-12(13)17-14(20)6-16/h3-5,7H,6,8H2,1-2H3
InChIKeyCFEPSYJYBXZLRA-UHFFFAOYSA-N
MW353.65 g/mol
LogP3.63
Rot. Bonds3

About 5-bromo-2-(chloromethyl)-1-[(1,3-dimethylpyrazol-4-yl)methyl]benzimidazole

5-bromo-2-(chloromethyl)-1-[(1,3-dimethylpyrazol-4-yl)methyl]benzimidazole (PubChem CID 115991031) has the molecular formula C14H14BrClN4 and a molecular weight of 353.65 g/mol. Its IUPAC name is 5-bromo-2-(chloromethyl)-1-[(1,3-dimethylpyrazol-4-yl)methyl]benzimidazole.

Molecular Properties

Compound Name5-bromo-2-(chloromethyl)-1-[(1,3-dimethylpyrazol-4-yl)methyl]benzimidazole
PubChem CID115991031
Molecular FormulaC14H14BrClN4
Molecular Weight353.65 g/mol
Exact Mass352.01
IUPAC Name5-bromo-2-(chloromethyl)-1-[(1,3-dimethylpyrazol-4-yl)methyl]benzimidazole
SMILESCc1nn(C)cc1Cn1c(CCl)nc2cc(Br)ccc21
InChIInChI=1S/C14H14BrClN4/c1-9-10(7-19(2)18-9)8-20-13-4-3-11(15)5-12(13)17-14(20)6-16/h3-5,7H,6,8H2,1-2H3
InChIKeyCFEPSYJYBXZLRA-UHFFFAOYSA-N
XLogP3.63
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.65
LogP ≤ 53.63
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-chloro-2-(chloromethyl)-1-[(1,3-dimethylpyrazol-4-yl)methyl]benzimidazole
CID 115991036
2-(chloromethyl)-1-[(1,3-dimethylpyrazol-4-yl)methyl]-6-fluoro-5-iodobenzimidazole
CID 115991015
5-bromo-2-(chloromethyl)-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzimidazole
CID 62117759
5-bromo-2-(chloromethyl)-1-[(2,5-difluorophenyl)methyl]benzimidazole
CID 63795004
5-bromo-2-(chloromethyl)-1-[(1-methylimidazol-2-yl)methyl]benzimidazole
CID 63295484
2-[5-bromo-2-(chloromethyl)benzimidazol-1-yl]-N,N-diethylethanamine
CID 43660318
5-bromo-2-(chloromethyl)-1-[2-(2-methylphenyl)ethyl]benzimidazole
CID 79754736
5-bromo-2-(chloromethyl)-1-(2,3-dimethylbutyl)benzimidazole
CID 64597396
5-bromo-1-[(4-bromophenyl)methyl]-2-(2-chloroethyl)benzimidazole
CID 60780183
6-bromo-2-(chloromethyl)-1-[(1,5-dimethylpyrazol-4-yl)methyl]benzimidazole
CID 106036776
5-bromo-1-[(3-chloro-4-fluorophenyl)methyl]-2-(chloromethyl)benzimidazole
CID 63547204
5-bromo-2-(chloromethyl)-1-(5-methylhexyl)benzimidazole
CID 115326558

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(chloromethyl)-1-[(1,3-dimethylpyrazol-4-yl)methyl]benzimidazole?
The IUPAC name of 5-bromo-2-(chloromethyl)-1-[(1,3-dimethylpyrazol-4-yl)methyl]benzimidazole (CID 115991031) is 5-bromo-2-(chloromethyl)-1-[(1,3-dimethylpyrazol-4-yl)methyl]benzimidazole.
What is the SMILES notation for 5-bromo-2-(chloromethyl)-1-[(1,3-dimethylpyrazol-4-yl)methyl]benzimidazole?
The canonical SMILES for 5-bromo-2-(chloromethyl)-1-[(1,3-dimethylpyrazol-4-yl)methyl]benzimidazole is Cc1nn(C)cc1Cn1c(CCl)nc2cc(Br)ccc21.
What is the InChIKey of 5-bromo-2-(chloromethyl)-1-[(1,3-dimethylpyrazol-4-yl)methyl]benzimidazole?
The InChIKey is CFEPSYJYBXZLRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrClN4/c1-9-10(7-19(2)18-9)8-20-13-4-3-11(15)5-12(13)17-14(20)6-16/h3-5,7H,6,8H2,1-2H3.
What are the key properties of 5-bromo-2-(chloromethyl)-1-[(1,3-dimethylpyrazol-4-yl)methyl]benzimidazole?
5-bromo-2-(chloromethyl)-1-[(1,3-dimethylpyrazol-4-yl)methyl]benzimidazole has a molecular weight of 353.65 g/mol, XLogP of 3.63, 3 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)methyl]benzimidazole is sourced from PubChem (CID 115991031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).