2-(chloromethyl)-1-(1-methylpyrazol-3-yl)benzimidazole

C12H11ClN4 — CID 79779737

IUPAC2-(chloromethyl)-1-(1-methylpyrazol-3-yl)benzimidazole
SMILESCn1ccc(-n2c(CCl)nc3ccccc32)n1
InChIInChI=1S/C12H11ClN4/c1-16-7-6-11(15-16)17-10-5-3-2-4-9(10)14-12(17)8-13/h2-7H,8H2,1H3
InChIKeyCHUHKJIBKAIVQE-UHFFFAOYSA-N
MW246.70 g/mol
LogP2.50
Rot. Bonds2

About 2-(chloromethyl)-1-(1-methylpyrazol-3-yl)benzimidazole

2-(chloromethyl)-1-(1-methylpyrazol-3-yl)benzimidazole (PubChem CID 79779737) has the molecular formula C12H11ClN4 and a molecular weight of 246.70 g/mol. Its IUPAC name is 2-(chloromethyl)-1-(1-methylpyrazol-3-yl)benzimidazole.

Molecular Properties

Compound Name2-(chloromethyl)-1-(1-methylpyrazol-3-yl)benzimidazole
PubChem CID79779737
Molecular FormulaC12H11ClN4
Molecular Weight246.70 g/mol
Exact Mass246.07
IUPAC Name2-(chloromethyl)-1-(1-methylpyrazol-3-yl)benzimidazole
SMILESCn1ccc(-n2c(CCl)nc3ccccc32)n1
InChIInChI=1S/C12H11ClN4/c1-16-7-6-11(15-16)17-10-5-3-2-4-9(10)14-12(17)8-13/h2-7H,8H2,1H3
InChIKeyCHUHKJIBKAIVQE-UHFFFAOYSA-N
XLogP2.50
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.70
LogP ≤ 52.50
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

2-(2-chloroethyl)-1-(1-methylpyrazol-3-yl)benzimidazole
CID 79779221
2-(chloromethyl)-1-(1-methylpyrazol-3-yl)imidazo[4,5-c]pyridine
CID 79778523
2-(chloromethyl)-1-(1-methylpyrazol-3-yl)benzimidazole-4-carbonitrile
CID 104719818
6-chloro-2-(2-chloroethyl)-1-(1-methylpyrazol-3-yl)benzimidazole
CID 115471713
5-chloro-2-(2-chloroethyl)-1-(1-methylpyrazol-3-yl)benzimidazole
CID 79778423
2-(chloromethyl)-1-phenylbenzimidazole;hydrochloride
CID 53407605
2-(chloromethyl)-1-(2-iodophenyl)benzimidazole
CID 29075912
2-(chloromethyl)-1-(3,4-dimethylphenyl)benzimidazole
CID 29075929
2-(chloromethyl)-1-(2-chloro-6-methylphenyl)benzimidazole
CID 66253533
1-(4-bromo-2,6-dimethylphenyl)-2-(chloromethyl)benzimidazole
CID 65498853
1-(2-bromo-5-methylphenyl)-2-(chloromethyl)benzimidazole
CID 82766784
1-(3-chloro-4-methoxyphenyl)-2-(chloromethyl)benzimidazole
CID 29075973

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-1-(1-methylpyrazol-3-yl)benzimidazole?
The IUPAC name of 2-(chloromethyl)-1-(1-methylpyrazol-3-yl)benzimidazole (CID 79779737) is 2-(chloromethyl)-1-(1-methylpyrazol-3-yl)benzimidazole.
What is the SMILES notation for 2-(chloromethyl)-1-(1-methylpyrazol-3-yl)benzimidazole?
The canonical SMILES for 2-(chloromethyl)-1-(1-methylpyrazol-3-yl)benzimidazole is Cn1ccc(-n2c(CCl)nc3ccccc32)n1.
What is the InChIKey of 2-(chloromethyl)-1-(1-methylpyrazol-3-yl)benzimidazole?
The InChIKey is CHUHKJIBKAIVQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN4/c1-16-7-6-11(15-16)17-10-5-3-2-4-9(10)14-12(17)8-13/h2-7H,8H2,1H3.
What are the key properties of 2-(chloromethyl)-1-(1-methylpyrazol-3-yl)benzimidazole?
2-(chloromethyl)-1-(1-methylpyrazol-3-yl)benzimidazole has a molecular weight of 246.70 g/mol, XLogP of 2.50, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-1-(1-methylpyrazol-3-yl)benzimidazole is sourced from PubChem (CID 79779737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).