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

C15H17ClN4 — CID 82873688

IUPAC2-(1-chloroethyl)-6-methyl-1-[(1-methylpyrazol-3-yl)methyl]benzimidazole
SMILESCc1ccc2nc(C(C)Cl)n(Cc3ccn(C)n3)c2c1
InChIInChI=1S/C15H17ClN4/c1-10-4-5-13-14(8-10)20(15(17-13)11(2)16)9-12-6-7-19(3)18-12/h4-8,11H,9H2,1-3H3
InChIKeyWPXSSKBICUDARP-UHFFFAOYSA-N
MW288.78 g/mol
LogP3.43
Rot. Bonds3

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

2-(1-chloroethyl)-6-methyl-1-[(1-methylpyrazol-3-yl)methyl]benzimidazole (PubChem CID 82873688) has the molecular formula C15H17ClN4 and a molecular weight of 288.78 g/mol. Its IUPAC name is 2-(1-chloroethyl)-6-methyl-1-[(1-methylpyrazol-3-yl)methyl]benzimidazole.

Molecular Properties

Compound Name2-(1-chloroethyl)-6-methyl-1-[(1-methylpyrazol-3-yl)methyl]benzimidazole
PubChem CID82873688
Molecular FormulaC15H17ClN4
Molecular Weight288.78 g/mol
Exact Mass288.11
IUPAC Name2-(1-chloroethyl)-6-methyl-1-[(1-methylpyrazol-3-yl)methyl]benzimidazole
SMILESCc1ccc2nc(C(C)Cl)n(Cc3ccn(C)n3)c2c1
InChIInChI=1S/C15H17ClN4/c1-10-4-5-13-14(8-10)20(15(17-13)11(2)16)9-12-6-7-19(3)18-12/h4-8,11H,9H2,1-3H3
InChIKeyWPXSSKBICUDARP-UHFFFAOYSA-N
XLogP3.43
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.78
LogP ≤ 53.43
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

6-bromo-2-(1-chloroethyl)-1-[(1-methylpyrazol-3-yl)methyl]benzimidazole
CID 82873445
2-(1-chloroethyl)-5-fluoro-1-[(1-methylpyrazol-3-yl)methyl]benzimidazole
CID 82874425
2-(1-chloroethyl)-6-methyl-1-(2,3,3-trimethylbutyl)benzimidazole
CID 83144293
2-(chloromethyl)-6-methyl-1-[2-(1-methylpyrazol-3-yl)ethyl]benzimidazole
CID 106105821
3-[[2-(1-chloroethyl)-6-methylbenzimidazol-1-yl]methyl]-5-methyl-1,2,4-oxadiazole
CID 106406789
2-(1-chloroethyl)-6-methyl-1-[(3-methyl-4-pyridinyl)methyl]benzimidazole
CID 114701298
2-(1-chloroethyl)-6-fluoro-1-[(4-methylphenyl)methyl]benzimidazole
CID 62377194
5-bromo-2-(1-chloroethyl)-1-[2-(1-methylpyrazol-3-yl)ethyl]benzimidazole
CID 106105762
N-[3-[2-(1-chloroethyl)-6-methylbenzimidazol-1-yl]propyl]methanesulfonamide
CID 106339107
2-(1-chloroethyl)-5-methyl-1-(pyridazin-3-ylmethyl)benzimidazole
CID 106896957
2-(1-chloroethyl)-1-[(4-methylphenyl)methyl]benzimidazole
CID 43666398
2-(1-chloroethyl)-5-methyl-1-[(5-methylthiophen-2-yl)methyl]benzimidazole
CID 62056937

Frequently Asked Questions

What is the IUPAC name of 2-(1-chloroethyl)-6-methyl-1-[(1-methylpyrazol-3-yl)methyl]benzimidazole?
The IUPAC name of 2-(1-chloroethyl)-6-methyl-1-[(1-methylpyrazol-3-yl)methyl]benzimidazole (CID 82873688) is 2-(1-chloroethyl)-6-methyl-1-[(1-methylpyrazol-3-yl)methyl]benzimidazole.
What is the SMILES notation for 2-(1-chloroethyl)-6-methyl-1-[(1-methylpyrazol-3-yl)methyl]benzimidazole?
The canonical SMILES for 2-(1-chloroethyl)-6-methyl-1-[(1-methylpyrazol-3-yl)methyl]benzimidazole is Cc1ccc2nc(C(C)Cl)n(Cc3ccn(C)n3)c2c1.
What is the InChIKey of 2-(1-chloroethyl)-6-methyl-1-[(1-methylpyrazol-3-yl)methyl]benzimidazole?
The InChIKey is WPXSSKBICUDARP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN4/c1-10-4-5-13-14(8-10)20(15(17-13)11(2)16)9-12-6-7-19(3)18-12/h4-8,11H,9H2,1-3H3.
What are the key properties of 2-(1-chloroethyl)-6-methyl-1-[(1-methylpyrazol-3-yl)methyl]benzimidazole?
2-(1-chloroethyl)-6-methyl-1-[(1-methylpyrazol-3-yl)methyl]benzimidazole has a molecular weight of 288.78 g/mol, XLogP of 3.43, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloroethyl)-6-methyl-1-[(1-methylpyrazol-3-yl)methyl]benzimidazole is sourced from PubChem (CID 82873688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).