6-bromo-2-(chloromethyl)-5-fluoro-1-(3-pyrazol-1-ylpropyl)benzimidazole

C14H13BrClFN4 — CID 116739317

IUPAC6-bromo-2-(chloromethyl)-5-fluoro-1-(3-pyrazol-1-ylpropyl)benzimidazole
SMILESFc1cc2nc(CCl)n(CCCn3cccn3)c2cc1Br
InChIInChI=1S/C14H13BrClFN4/c15-10-7-13-12(8-11(10)17)19-14(9-16)21(13)6-2-5-20-4-1-3-18-20/h1,3-4,7-8H,2,5-6,9H2
InChIKeyNEWRBFBOYDJHSF-UHFFFAOYSA-N
MW371.64 g/mol
LogP3.96
Rot. Bonds5

About 6-bromo-2-(chloromethyl)-5-fluoro-1-(3-pyrazol-1-ylpropyl)benzimidazole

6-bromo-2-(chloromethyl)-5-fluoro-1-(3-pyrazol-1-ylpropyl)benzimidazole (PubChem CID 116739317) has the molecular formula C14H13BrClFN4 and a molecular weight of 371.64 g/mol. Its IUPAC name is 6-bromo-2-(chloromethyl)-5-fluoro-1-(3-pyrazol-1-ylpropyl)benzimidazole.

Molecular Properties

Compound Name6-bromo-2-(chloromethyl)-5-fluoro-1-(3-pyrazol-1-ylpropyl)benzimidazole
PubChem CID116739317
Molecular FormulaC14H13BrClFN4
Molecular Weight371.64 g/mol
Exact Mass370.00
IUPAC Name6-bromo-2-(chloromethyl)-5-fluoro-1-(3-pyrazol-1-ylpropyl)benzimidazole
SMILESFc1cc2nc(CCl)n(CCCn3cccn3)c2cc1Br
InChIInChI=1S/C14H13BrClFN4/c15-10-7-13-12(8-11(10)17)19-14(9-16)21(13)6-2-5-20-4-1-3-18-20/h1,3-4,7-8H,2,5-6,9H2
InChIKeyNEWRBFBOYDJHSF-UHFFFAOYSA-N
XLogP3.96
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
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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Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-(chloromethyl)-5-fluoro-1-(3-pyrazol-1-ylpropyl)benzimidazole?
The IUPAC name of 6-bromo-2-(chloromethyl)-5-fluoro-1-(3-pyrazol-1-ylpropyl)benzimidazole (CID 116739317) is 6-bromo-2-(chloromethyl)-5-fluoro-1-(3-pyrazol-1-ylpropyl)benzimidazole.
What is the SMILES notation for 6-bromo-2-(chloromethyl)-5-fluoro-1-(3-pyrazol-1-ylpropyl)benzimidazole?
The canonical SMILES for 6-bromo-2-(chloromethyl)-5-fluoro-1-(3-pyrazol-1-ylpropyl)benzimidazole is Fc1cc2nc(CCl)n(CCCn3cccn3)c2cc1Br.
What is the InChIKey of 6-bromo-2-(chloromethyl)-5-fluoro-1-(3-pyrazol-1-ylpropyl)benzimidazole?
The InChIKey is NEWRBFBOYDJHSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrClFN4/c15-10-7-13-12(8-11(10)17)19-14(9-16)21(13)6-2-5-20-4-1-3-18-20/h1,3-4,7-8H,2,5-6,9H2.
What are the key properties of 6-bromo-2-(chloromethyl)-5-fluoro-1-(3-pyrazol-1-ylpropyl)benzimidazole?
6-bromo-2-(chloromethyl)-5-fluoro-1-(3-pyrazol-1-ylpropyl)benzimidazole has a molecular weight of 371.64 g/mol, XLogP of 3.96, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-(chloromethyl)-5-fluoro-1-(3-pyrazol-1-ylpropyl)benzimidazole is sourced from PubChem (CID 116739317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).