2-(1-chloroethyl)-1-(1,3-dimethylpyrazol-4-yl)-4-methoxybenzimidazole

C15H17ClN4O — CID 102806450

IUPAC2-(1-chloroethyl)-1-(1,3-dimethylpyrazol-4-yl)-4-methoxybenzimidazole
SMILESCOc1cccc2c1nc(C(C)Cl)n2-c1cn(C)nc1C
InChIInChI=1S/C15H17ClN4O/c1-9(16)15-17-14-11(6-5-7-13(14)21-4)20(15)12-8-19(3)18-10(12)2/h5-9H,1-4H3
InChIKeyDNCJFBLPQUXDSD-UHFFFAOYSA-N
MW304.78 g/mol
LogP3.38
Rot. Bonds3

About 2-(1-chloroethyl)-1-(1,3-dimethylpyrazol-4-yl)-4-methoxybenzimidazole

2-(1-chloroethyl)-1-(1,3-dimethylpyrazol-4-yl)-4-methoxybenzimidazole (PubChem CID 102806450) has the molecular formula C15H17ClN4O and a molecular weight of 304.78 g/mol. Its IUPAC name is 2-(1-chloroethyl)-1-(1,3-dimethylpyrazol-4-yl)-4-methoxybenzimidazole.

Molecular Properties

Compound Name2-(1-chloroethyl)-1-(1,3-dimethylpyrazol-4-yl)-4-methoxybenzimidazole
PubChem CID102806450
Molecular FormulaC15H17ClN4O
Molecular Weight304.78 g/mol
Exact Mass304.11
IUPAC Name2-(1-chloroethyl)-1-(1,3-dimethylpyrazol-4-yl)-4-methoxybenzimidazole
SMILESCOc1cccc2c1nc(C(C)Cl)n2-c1cn(C)nc1C
InChIInChI=1S/C15H17ClN4O/c1-9(16)15-17-14-11(6-5-7-13(14)21-4)20(15)12-8-19(3)18-10(12)2/h5-9H,1-4H3
InChIKeyDNCJFBLPQUXDSD-UHFFFAOYSA-N
XLogP3.38
TPSA44.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.78
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

4-chloro-2-(1-chloroethyl)-1-(2-chlorophenyl)benzimidazole
CID 104837537
3-[[2-(1-chloroethyl)-4-methoxybenzimidazol-1-yl]methyl]-5-methyl-1,2,4-oxadiazole
CID 106406891
2-(1-chloroethyl)-1-(1,3-dimethylpyrazol-4-yl)-6,7-difluorobenzimidazole
CID 102806405
2-(1-chloroethyl)-4-fluoro-1-(3-fluoro-2-methylphenyl)benzimidazole
CID 63546689
1-(1,3-dimethylpyrazol-4-yl)-4-fluorobenzimidazol-2-amine
CID 102806335
4-chloro-2-(1-chloroethyl)-1-(2,3-difluorophenyl)benzimidazole
CID 104837748
1-(3-bromo-2-methylphenyl)-4-methoxybenzimidazol-2-amine
CID 107637238
4-chloro-2-(1-chloroethyl)-1-(3,5-dimethylphenyl)benzimidazole
CID 104837546
4-chloro-2-(1-chloroethyl)-1-methylbenzimidazole
CID 104837313
2-(1-chloroethyl)-1-(2-chloro-5-fluorophenyl)-4-fluorobenzimidazole
CID 107529661
1-(2-chloro-5-methylphenyl)-4-methoxybenzimidazol-2-amine
CID 107637295
2-(1-chloroethyl)-5-fluoro-1-(2-methoxyphenyl)benzimidazole
CID 43666773

Frequently Asked Questions

What is the IUPAC name of 2-(1-chloroethyl)-1-(1,3-dimethylpyrazol-4-yl)-4-methoxybenzimidazole?
The IUPAC name of 2-(1-chloroethyl)-1-(1,3-dimethylpyrazol-4-yl)-4-methoxybenzimidazole (CID 102806450) is 2-(1-chloroethyl)-1-(1,3-dimethylpyrazol-4-yl)-4-methoxybenzimidazole.
What is the SMILES notation for 2-(1-chloroethyl)-1-(1,3-dimethylpyrazol-4-yl)-4-methoxybenzimidazole?
The canonical SMILES for 2-(1-chloroethyl)-1-(1,3-dimethylpyrazol-4-yl)-4-methoxybenzimidazole is COc1cccc2c1nc(C(C)Cl)n2-c1cn(C)nc1C.
What is the InChIKey of 2-(1-chloroethyl)-1-(1,3-dimethylpyrazol-4-yl)-4-methoxybenzimidazole?
The InChIKey is DNCJFBLPQUXDSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN4O/c1-9(16)15-17-14-11(6-5-7-13(14)21-4)20(15)12-8-19(3)18-10(12)2/h5-9H,1-4H3.
What are the key properties of 2-(1-chloroethyl)-1-(1,3-dimethylpyrazol-4-yl)-4-methoxybenzimidazole?
2-(1-chloroethyl)-1-(1,3-dimethylpyrazol-4-yl)-4-methoxybenzimidazole has a molecular weight of 304.78 g/mol, XLogP of 3.38, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloroethyl)-1-(1,3-dimethylpyrazol-4-yl)-4-methoxybenzimidazole is sourced from PubChem (CID 102806450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).