6-bromo-2-(1-chloroethyl)-1-[(1-methylpyrazol-3-yl)methyl]benzimidazole

C14H14BrClN4 — CID 82873445

IUPAC6-bromo-2-(1-chloroethyl)-1-[(1-methylpyrazol-3-yl)methyl]benzimidazole
SMILESCC(Cl)c1nc2ccc(Br)cc2n1Cc1ccn(C)n1
InChIInChI=1S/C14H14BrClN4/c1-9(16)14-17-12-4-3-10(15)7-13(12)20(14)8-11-5-6-19(2)18-11/h3-7,9H,8H2,1-2H3
InChIKeyOLJBPLQJZRBZDA-UHFFFAOYSA-N
MW353.65 g/mol
LogP3.88
Rot. Bonds3

About 6-bromo-2-(1-chloroethyl)-1-[(1-methylpyrazol-3-yl)methyl]benzimidazole

6-bromo-2-(1-chloroethyl)-1-[(1-methylpyrazol-3-yl)methyl]benzimidazole (PubChem CID 82873445) has the molecular formula C14H14BrClN4 and a molecular weight of 353.65 g/mol. Its IUPAC name is 6-bromo-2-(1-chloroethyl)-1-[(1-methylpyrazol-3-yl)methyl]benzimidazole.

Molecular Properties

Compound Name6-bromo-2-(1-chloroethyl)-1-[(1-methylpyrazol-3-yl)methyl]benzimidazole
PubChem CID82873445
Molecular FormulaC14H14BrClN4
Molecular Weight353.65 g/mol
Exact Mass352.01
IUPAC Name6-bromo-2-(1-chloroethyl)-1-[(1-methylpyrazol-3-yl)methyl]benzimidazole
SMILESCC(Cl)c1nc2ccc(Br)cc2n1Cc1ccn(C)n1
InChIInChI=1S/C14H14BrClN4/c1-9(16)14-17-12-4-3-10(15)7-13(12)20(14)8-11-5-6-19(2)18-11/h3-7,9H,8H2,1-2H3
InChIKeyOLJBPLQJZRBZDA-UHFFFAOYSA-N
XLogP3.88
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 ≤ 53.88
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-(1-chloroethyl)-1-[(1-methylpyrazol-3-yl)methyl]benzimidazole?
The IUPAC name of 6-bromo-2-(1-chloroethyl)-1-[(1-methylpyrazol-3-yl)methyl]benzimidazole (CID 82873445) is 6-bromo-2-(1-chloroethyl)-1-[(1-methylpyrazol-3-yl)methyl]benzimidazole.
What is the SMILES notation for 6-bromo-2-(1-chloroethyl)-1-[(1-methylpyrazol-3-yl)methyl]benzimidazole?
The canonical SMILES for 6-bromo-2-(1-chloroethyl)-1-[(1-methylpyrazol-3-yl)methyl]benzimidazole is CC(Cl)c1nc2ccc(Br)cc2n1Cc1ccn(C)n1.
What is the InChIKey of 6-bromo-2-(1-chloroethyl)-1-[(1-methylpyrazol-3-yl)methyl]benzimidazole?
The InChIKey is OLJBPLQJZRBZDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrClN4/c1-9(16)14-17-12-4-3-10(15)7-13(12)20(14)8-11-5-6-19(2)18-11/h3-7,9H,8H2,1-2H3.
What are the key properties of 6-bromo-2-(1-chloroethyl)-1-[(1-methylpyrazol-3-yl)methyl]benzimidazole?
6-bromo-2-(1-chloroethyl)-1-[(1-methylpyrazol-3-yl)methyl]benzimidazole has a molecular weight of 353.65 g/mol, XLogP of 3.88, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-(1-chloroethyl)-1-[(1-methylpyrazol-3-yl)methyl]benzimidazole is sourced from PubChem (CID 82873445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).