2-(chloromethyl)-6-methoxy-1-[2-(1-methylpyrazol-4-yl)ethyl]benzimidazole

C15H17ClN4O — CID 80685753

IUPAC2-(chloromethyl)-6-methoxy-1-[2-(1-methylpyrazol-4-yl)ethyl]benzimidazole
SMILESCOc1ccc2nc(CCl)n(CCc3cnn(C)c3)c2c1
InChIInChI=1S/C15H17ClN4O/c1-19-10-11(9-17-19)5-6-20-14-7-12(21-2)3-4-13(14)18-15(20)8-16/h3-4,7,9-10H,5-6,8H2,1-2H3
InChIKeyFZUUNWMEHMVFSU-UHFFFAOYSA-N
MW304.78 g/mol
LogP2.76
Rot. Bonds5

About 2-(chloromethyl)-6-methoxy-1-[2-(1-methylpyrazol-4-yl)ethyl]benzimidazole

2-(chloromethyl)-6-methoxy-1-[2-(1-methylpyrazol-4-yl)ethyl]benzimidazole (PubChem CID 80685753) has the molecular formula C15H17ClN4O and a molecular weight of 304.78 g/mol. Its IUPAC name is 2-(chloromethyl)-6-methoxy-1-[2-(1-methylpyrazol-4-yl)ethyl]benzimidazole.

Molecular Properties

Compound Name2-(chloromethyl)-6-methoxy-1-[2-(1-methylpyrazol-4-yl)ethyl]benzimidazole
PubChem CID80685753
Molecular FormulaC15H17ClN4O
Molecular Weight304.78 g/mol
Exact Mass304.11
IUPAC Name2-(chloromethyl)-6-methoxy-1-[2-(1-methylpyrazol-4-yl)ethyl]benzimidazole
SMILESCOc1ccc2nc(CCl)n(CCc3cnn(C)c3)c2c1
InChIInChI=1S/C15H17ClN4O/c1-19-10-11(9-17-19)5-6-20-14-7-12(21-2)3-4-13(14)18-15(20)8-16/h3-4,7,9-10H,5-6,8H2,1-2H3
InChIKeyFZUUNWMEHMVFSU-UHFFFAOYSA-N
XLogP2.76
TPSA44.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.78
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 2-(chloromethyl)-6-methoxy-1-[2-(1-methylpyrazol-4-yl)ethyl]benzimidazole?
The IUPAC name of 2-(chloromethyl)-6-methoxy-1-[2-(1-methylpyrazol-4-yl)ethyl]benzimidazole (CID 80685753) is 2-(chloromethyl)-6-methoxy-1-[2-(1-methylpyrazol-4-yl)ethyl]benzimidazole.
What is the SMILES notation for 2-(chloromethyl)-6-methoxy-1-[2-(1-methylpyrazol-4-yl)ethyl]benzimidazole?
The canonical SMILES for 2-(chloromethyl)-6-methoxy-1-[2-(1-methylpyrazol-4-yl)ethyl]benzimidazole is COc1ccc2nc(CCl)n(CCc3cnn(C)c3)c2c1.
What is the InChIKey of 2-(chloromethyl)-6-methoxy-1-[2-(1-methylpyrazol-4-yl)ethyl]benzimidazole?
The InChIKey is FZUUNWMEHMVFSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN4O/c1-19-10-11(9-17-19)5-6-20-14-7-12(21-2)3-4-13(14)18-15(20)8-16/h3-4,7,9-10H,5-6,8H2,1-2H3.
What are the key properties of 2-(chloromethyl)-6-methoxy-1-[2-(1-methylpyrazol-4-yl)ethyl]benzimidazole?
2-(chloromethyl)-6-methoxy-1-[2-(1-methylpyrazol-4-yl)ethyl]benzimidazole has a molecular weight of 304.78 g/mol, XLogP of 2.76, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-6-methoxy-1-[2-(1-methylpyrazol-4-yl)ethyl]benzimidazole is sourced from PubChem (CID 80685753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).