5-bromo-2-(1-chloroethyl)-1-(1-methylpyrazol-3-yl)benzimidazole

C13H12BrClN4 — CID 79778425

IUPAC5-bromo-2-(1-chloroethyl)-1-(1-methylpyrazol-3-yl)benzimidazole
SMILESCC(Cl)c1nc2cc(Br)ccc2n1-c1ccn(C)n1
InChIInChI=1S/C13H12BrClN4/c1-8(15)13-16-10-7-9(14)3-4-11(10)19(13)12-5-6-18(2)17-12/h3-8H,1-2H3
InChIKeyUXHWSTKINKCNNX-UHFFFAOYSA-N
MW339.62 g/mol
LogP3.82
Rot. Bonds2

About 5-bromo-2-(1-chloroethyl)-1-(1-methylpyrazol-3-yl)benzimidazole

5-bromo-2-(1-chloroethyl)-1-(1-methylpyrazol-3-yl)benzimidazole (PubChem CID 79778425) has the molecular formula C13H12BrClN4 and a molecular weight of 339.62 g/mol. Its IUPAC name is 5-bromo-2-(1-chloroethyl)-1-(1-methylpyrazol-3-yl)benzimidazole.

Molecular Properties

Compound Name5-bromo-2-(1-chloroethyl)-1-(1-methylpyrazol-3-yl)benzimidazole
PubChem CID79778425
Molecular FormulaC13H12BrClN4
Molecular Weight339.62 g/mol
Exact Mass337.99
IUPAC Name5-bromo-2-(1-chloroethyl)-1-(1-methylpyrazol-3-yl)benzimidazole
SMILESCC(Cl)c1nc2cc(Br)ccc2n1-c1ccn(C)n1
InChIInChI=1S/C13H12BrClN4/c1-8(15)13-16-10-7-9(14)3-4-11(10)19(13)12-5-6-18(2)17-12/h3-8H,1-2H3
InChIKeyUXHWSTKINKCNNX-UHFFFAOYSA-N
XLogP3.82
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.62
LogP ≤ 53.82
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-bromo-2-(1-chloroethyl)-1-[2-(1-methylpyrazol-3-yl)ethyl]benzimidazole
CID 106105762
5-bromo-2-(1-chloroethyl)-1-propan-2-ylbenzimidazole
CID 43666134
5-bromo-2-(1-chloroethyl)-1-(5-chloro-2-fluorophenyl)benzimidazole
CID 43667557
5-bromo-2-(1-chloroethyl)-1-(2,4-dichlorophenyl)benzimidazole
CID 43667284
5-bromo-2-(1-chloroethyl)-1-(2,3-dichlorophenyl)benzimidazole
CID 43667186
7-chloro-2-(1-chloroethyl)-1-(1-methylpyrazol-3-yl)benzimidazole
CID 79778426
6-bromo-2-(1-chloroethyl)-1-[(1-methylpyrazol-3-yl)methyl]benzimidazole
CID 82873445
1-(4-bromophenyl)-2-(1-chloroethyl)-5-iodobenzimidazole
CID 66082217
5-bromo-2-(1-chloroethyl)-1-(4-methylpiperazin-1-yl)benzimidazole
CID 83018640
2-[5-bromo-2-(1-chloroethyl)benzimidazol-1-yl]-N-ethyl-N-methylethanamine
CID 62640923
2-[5-bromo-2-(1-chloroethyl)benzimidazol-1-yl]-N-methylacetamide
CID 43667469
4-[5-bromo-2-(1-chloroethyl)benzimidazol-1-yl]butanamide
CID 60863620

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(1-chloroethyl)-1-(1-methylpyrazol-3-yl)benzimidazole?
The IUPAC name of 5-bromo-2-(1-chloroethyl)-1-(1-methylpyrazol-3-yl)benzimidazole (CID 79778425) is 5-bromo-2-(1-chloroethyl)-1-(1-methylpyrazol-3-yl)benzimidazole.
What is the SMILES notation for 5-bromo-2-(1-chloroethyl)-1-(1-methylpyrazol-3-yl)benzimidazole?
The canonical SMILES for 5-bromo-2-(1-chloroethyl)-1-(1-methylpyrazol-3-yl)benzimidazole is CC(Cl)c1nc2cc(Br)ccc2n1-c1ccn(C)n1.
What is the InChIKey of 5-bromo-2-(1-chloroethyl)-1-(1-methylpyrazol-3-yl)benzimidazole?
The InChIKey is UXHWSTKINKCNNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrClN4/c1-8(15)13-16-10-7-9(14)3-4-11(10)19(13)12-5-6-18(2)17-12/h3-8H,1-2H3.
What are the key properties of 5-bromo-2-(1-chloroethyl)-1-(1-methylpyrazol-3-yl)benzimidazole?
5-bromo-2-(1-chloroethyl)-1-(1-methylpyrazol-3-yl)benzimidazole has a molecular weight of 339.62 g/mol, XLogP of 3.82, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(1-chloroethyl)-1-(1-methylpyrazol-3-yl)benzimidazole is sourced from PubChem (CID 79778425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).