4-chloro-2-(chloromethyl)-1-[(1-methylpyrazol-4-yl)methyl]benzimidazole

C13H12Cl2N4 — CID 113459143

IUPAC4-chloro-2-(chloromethyl)-1-[(1-methylpyrazol-4-yl)methyl]benzimidazole
SMILESCn1cc(Cn2c(CCl)nc3c(Cl)cccc32)cn1
InChIInChI=1S/C13H12Cl2N4/c1-18-7-9(6-16-18)8-19-11-4-2-3-10(15)13(11)17-12(19)5-14/h2-4,6-7H,5,8H2,1H3
InChIKeyUCRZAHHRDVUFGY-UHFFFAOYSA-N
MW295.17 g/mol
LogP3.21
Rot. Bonds3

About 4-chloro-2-(chloromethyl)-1-[(1-methylpyrazol-4-yl)methyl]benzimidazole

4-chloro-2-(chloromethyl)-1-[(1-methylpyrazol-4-yl)methyl]benzimidazole (PubChem CID 113459143) has the molecular formula C13H12Cl2N4 and a molecular weight of 295.17 g/mol. Its IUPAC name is 4-chloro-2-(chloromethyl)-1-[(1-methylpyrazol-4-yl)methyl]benzimidazole.

Molecular Properties

Compound Name4-chloro-2-(chloromethyl)-1-[(1-methylpyrazol-4-yl)methyl]benzimidazole
PubChem CID113459143
Molecular FormulaC13H12Cl2N4
Molecular Weight295.17 g/mol
Exact Mass294.04
IUPAC Name4-chloro-2-(chloromethyl)-1-[(1-methylpyrazol-4-yl)methyl]benzimidazole
SMILESCn1cc(Cn2c(CCl)nc3c(Cl)cccc32)cn1
InChIInChI=1S/C13H12Cl2N4/c1-18-7-9(6-16-18)8-19-11-4-2-3-10(15)13(11)17-12(19)5-14/h2-4,6-7H,5,8H2,1H3
InChIKeyUCRZAHHRDVUFGY-UHFFFAOYSA-N
XLogP3.21
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.17
LogP ≤ 53.21
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

1-butyl-4-chloro-2-(chloromethyl)benzimidazole
CID 104837320
4-chloro-2-(chloromethyl)-1-(2-pyrrolidin-1-ylethyl)benzimidazole
CID 104838062
5-(chloromethyl)-1,3-dimethyl-6-[(1-methylpyrazol-4-yl)methyl]imidazo[4,5-d]pyrazole
CID 79287958
4-chloro-2-(chloromethyl)-1-[(5-methylthiophen-2-yl)methyl]benzimidazole
CID 113459146
4-chloro-2-(chloromethyl)-1-(2-pyridin-4-ylethyl)benzimidazole
CID 104837726
4-chloro-2-(chloromethyl)-1-[2-(3-methylphenyl)ethyl]benzimidazole
CID 104838039
4-chloro-2-(chloromethyl)-1-(pyridin-2-ylmethyl)benzimidazole
CID 104837373
4-chloro-2-(chloromethyl)-1-[(2-methoxyphenyl)methyl]benzimidazole
CID 104837341
2-[[4-chloro-2-(chloromethyl)benzimidazol-1-yl]methyl]-4,5-dimethyl-1,3-oxazole
CID 106375946
4-chloro-2-(chloromethyl)-1-[(3-methylthiophen-2-yl)methyl]benzimidazole
CID 104838484
4-chloro-2-(chloromethyl)-1-(5-methylhexyl)benzimidazole
CID 104838543
2-(chloromethyl)-5-fluoro-6-methyl-1-[(1-methylpyrazol-4-yl)methyl]benzimidazole
CID 103593623

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(chloromethyl)-1-[(1-methylpyrazol-4-yl)methyl]benzimidazole?
The IUPAC name of 4-chloro-2-(chloromethyl)-1-[(1-methylpyrazol-4-yl)methyl]benzimidazole (CID 113459143) is 4-chloro-2-(chloromethyl)-1-[(1-methylpyrazol-4-yl)methyl]benzimidazole.
What is the SMILES notation for 4-chloro-2-(chloromethyl)-1-[(1-methylpyrazol-4-yl)methyl]benzimidazole?
The canonical SMILES for 4-chloro-2-(chloromethyl)-1-[(1-methylpyrazol-4-yl)methyl]benzimidazole is Cn1cc(Cn2c(CCl)nc3c(Cl)cccc32)cn1.
What is the InChIKey of 4-chloro-2-(chloromethyl)-1-[(1-methylpyrazol-4-yl)methyl]benzimidazole?
The InChIKey is UCRZAHHRDVUFGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Cl2N4/c1-18-7-9(6-16-18)8-19-11-4-2-3-10(15)13(11)17-12(19)5-14/h2-4,6-7H,5,8H2,1H3.
What are the key properties of 4-chloro-2-(chloromethyl)-1-[(1-methylpyrazol-4-yl)methyl]benzimidazole?
4-chloro-2-(chloromethyl)-1-[(1-methylpyrazol-4-yl)methyl]benzimidazole has a molecular weight of 295.17 g/mol, XLogP of 3.21, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(chloromethyl)-1-[(1-methylpyrazol-4-yl)methyl]benzimidazole is sourced from PubChem (CID 113459143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).