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

C14H14BrClN4 — CID 106036776

IUPAC6-bromo-2-(chloromethyl)-1-[(1,5-dimethylpyrazol-4-yl)methyl]benzimidazole
SMILESCc1c(Cn2c(CCl)nc3ccc(Br)cc32)cnn1C
InChIInChI=1S/C14H14BrClN4/c1-9-10(7-17-19(9)2)8-20-13-5-11(15)3-4-12(13)18-14(20)6-16/h3-5,7H,6,8H2,1-2H3
InChIKeyHUVRKFAUDLCSKX-UHFFFAOYSA-N
MW353.65 g/mol
LogP3.63
Rot. Bonds3

About 6-bromo-2-(chloromethyl)-1-[(1,5-dimethylpyrazol-4-yl)methyl]benzimidazole

6-bromo-2-(chloromethyl)-1-[(1,5-dimethylpyrazol-4-yl)methyl]benzimidazole (PubChem CID 106036776) has the molecular formula C14H14BrClN4 and a molecular weight of 353.65 g/mol. Its IUPAC name is 6-bromo-2-(chloromethyl)-1-[(1,5-dimethylpyrazol-4-yl)methyl]benzimidazole.

Molecular Properties

Compound Name6-bromo-2-(chloromethyl)-1-[(1,5-dimethylpyrazol-4-yl)methyl]benzimidazole
PubChem CID106036776
Molecular FormulaC14H14BrClN4
Molecular Weight353.65 g/mol
Exact Mass352.01
IUPAC Name6-bromo-2-(chloromethyl)-1-[(1,5-dimethylpyrazol-4-yl)methyl]benzimidazole
SMILESCc1c(Cn2c(CCl)nc3ccc(Br)cc32)cnn1C
InChIInChI=1S/C14H14BrClN4/c1-9-10(7-17-19(9)2)8-20-13-5-11(15)3-4-12(13)18-14(20)6-16/h3-5,7H,6,8H2,1-2H3
InChIKeyHUVRKFAUDLCSKX-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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Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-(chloromethyl)-1-[(1,5-dimethylpyrazol-4-yl)methyl]benzimidazole?
The IUPAC name of 6-bromo-2-(chloromethyl)-1-[(1,5-dimethylpyrazol-4-yl)methyl]benzimidazole (CID 106036776) is 6-bromo-2-(chloromethyl)-1-[(1,5-dimethylpyrazol-4-yl)methyl]benzimidazole.
What is the SMILES notation for 6-bromo-2-(chloromethyl)-1-[(1,5-dimethylpyrazol-4-yl)methyl]benzimidazole?
The canonical SMILES for 6-bromo-2-(chloromethyl)-1-[(1,5-dimethylpyrazol-4-yl)methyl]benzimidazole is Cc1c(Cn2c(CCl)nc3ccc(Br)cc32)cnn1C.
What is the InChIKey of 6-bromo-2-(chloromethyl)-1-[(1,5-dimethylpyrazol-4-yl)methyl]benzimidazole?
The InChIKey is HUVRKFAUDLCSKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrClN4/c1-9-10(7-17-19(9)2)8-20-13-5-11(15)3-4-12(13)18-14(20)6-16/h3-5,7H,6,8H2,1-2H3.
What are the key properties of 6-bromo-2-(chloromethyl)-1-[(1,5-dimethylpyrazol-4-yl)methyl]benzimidazole?
6-bromo-2-(chloromethyl)-1-[(1,5-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 6-bromo-2-(chloromethyl)-1-[(1,5-dimethylpyrazol-4-yl)methyl]benzimidazole is sourced from PubChem (CID 106036776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).