5-bromo-2-(chloromethyl)-1-(1-methylpyrazol-4-yl)benzimidazole

C12H10BrClN4 — CID 79779426

IUPAC5-bromo-2-(chloromethyl)-1-(1-methylpyrazol-4-yl)benzimidazole
SMILESCn1cc(-n2c(CCl)nc3cc(Br)ccc32)cn1
InChIInChI=1S/C12H10BrClN4/c1-17-7-9(6-15-17)18-11-3-2-8(13)4-10(11)16-12(18)5-14/h2-4,6-7H,5H2,1H3
InChIKeyPQYCIAVUXVZTKR-UHFFFAOYSA-N
MW325.60 g/mol
LogP3.26
Rot. Bonds2

About 5-bromo-2-(chloromethyl)-1-(1-methylpyrazol-4-yl)benzimidazole

5-bromo-2-(chloromethyl)-1-(1-methylpyrazol-4-yl)benzimidazole (PubChem CID 79779426) has the molecular formula C12H10BrClN4 and a molecular weight of 325.60 g/mol. Its IUPAC name is 5-bromo-2-(chloromethyl)-1-(1-methylpyrazol-4-yl)benzimidazole.

Molecular Properties

Compound Name5-bromo-2-(chloromethyl)-1-(1-methylpyrazol-4-yl)benzimidazole
PubChem CID79779426
Molecular FormulaC12H10BrClN4
Molecular Weight325.60 g/mol
Exact Mass323.98
IUPAC Name5-bromo-2-(chloromethyl)-1-(1-methylpyrazol-4-yl)benzimidazole
SMILESCn1cc(-n2c(CCl)nc3cc(Br)ccc32)cn1
InChIInChI=1S/C12H10BrClN4/c1-17-7-9(6-15-17)18-11-3-2-8(13)4-10(11)16-12(18)5-14/h2-4,6-7H,5H2,1H3
InChIKeyPQYCIAVUXVZTKR-UHFFFAOYSA-N
XLogP3.26
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.60
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-bromo-2-(chloromethyl)-1-(1-methylpyrazol-4-yl)benzimidazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(chloromethyl)-1-(1-methylpyrazol-4-yl)benzimidazole?
The IUPAC name of 5-bromo-2-(chloromethyl)-1-(1-methylpyrazol-4-yl)benzimidazole (CID 79779426) is 5-bromo-2-(chloromethyl)-1-(1-methylpyrazol-4-yl)benzimidazole.
What is the SMILES notation for 5-bromo-2-(chloromethyl)-1-(1-methylpyrazol-4-yl)benzimidazole?
The canonical SMILES for 5-bromo-2-(chloromethyl)-1-(1-methylpyrazol-4-yl)benzimidazole is Cn1cc(-n2c(CCl)nc3cc(Br)ccc32)cn1.
What is the InChIKey of 5-bromo-2-(chloromethyl)-1-(1-methylpyrazol-4-yl)benzimidazole?
The InChIKey is PQYCIAVUXVZTKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrClN4/c1-17-7-9(6-15-17)18-11-3-2-8(13)4-10(11)16-12(18)5-14/h2-4,6-7H,5H2,1H3.
What are the key properties of 5-bromo-2-(chloromethyl)-1-(1-methylpyrazol-4-yl)benzimidazole?
5-bromo-2-(chloromethyl)-1-(1-methylpyrazol-4-yl)benzimidazole has a molecular weight of 325.60 g/mol, XLogP of 3.26, 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-methylpyrazol-4-yl)benzimidazole is sourced from PubChem (CID 79779426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).