5-chloro-2-(chloromethyl)-1-[(1,3-dimethylpyrazol-4-yl)methyl]benzimidazole

C14H14Cl2N4 — CID 115991036

IUPAC5-chloro-2-(chloromethyl)-1-[(1,3-dimethylpyrazol-4-yl)methyl]benzimidazole
SMILESCc1nn(C)cc1Cn1c(CCl)nc2cc(Cl)ccc21
InChIInChI=1S/C14H14Cl2N4/c1-9-10(7-19(2)18-9)8-20-13-4-3-11(16)5-12(13)17-14(20)6-15/h3-5,7H,6,8H2,1-2H3
InChIKeyWLKANWSTOVEXME-UHFFFAOYSA-N
MW309.20 g/mol
LogP3.52
Rot. Bonds3

About 5-chloro-2-(chloromethyl)-1-[(1,3-dimethylpyrazol-4-yl)methyl]benzimidazole

5-chloro-2-(chloromethyl)-1-[(1,3-dimethylpyrazol-4-yl)methyl]benzimidazole (PubChem CID 115991036) has the molecular formula C14H14Cl2N4 and a molecular weight of 309.20 g/mol. Its IUPAC name is 5-chloro-2-(chloromethyl)-1-[(1,3-dimethylpyrazol-4-yl)methyl]benzimidazole.

Molecular Properties

Compound Name5-chloro-2-(chloromethyl)-1-[(1,3-dimethylpyrazol-4-yl)methyl]benzimidazole
PubChem CID115991036
Molecular FormulaC14H14Cl2N4
Molecular Weight309.20 g/mol
Exact Mass308.06
IUPAC Name5-chloro-2-(chloromethyl)-1-[(1,3-dimethylpyrazol-4-yl)methyl]benzimidazole
SMILESCc1nn(C)cc1Cn1c(CCl)nc2cc(Cl)ccc21
InChIInChI=1S/C14H14Cl2N4/c1-9-10(7-19(2)18-9)8-20-13-4-3-11(16)5-12(13)17-14(20)6-15/h3-5,7H,6,8H2,1-2H3
InChIKeyWLKANWSTOVEXME-UHFFFAOYSA-N
XLogP3.52
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.20
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 5-chloro-2-(chloromethyl)-1-[(1,3-dimethylpyrazol-4-yl)methyl]benzimidazole?
The IUPAC name of 5-chloro-2-(chloromethyl)-1-[(1,3-dimethylpyrazol-4-yl)methyl]benzimidazole (CID 115991036) is 5-chloro-2-(chloromethyl)-1-[(1,3-dimethylpyrazol-4-yl)methyl]benzimidazole.
What is the SMILES notation for 5-chloro-2-(chloromethyl)-1-[(1,3-dimethylpyrazol-4-yl)methyl]benzimidazole?
The canonical SMILES for 5-chloro-2-(chloromethyl)-1-[(1,3-dimethylpyrazol-4-yl)methyl]benzimidazole is Cc1nn(C)cc1Cn1c(CCl)nc2cc(Cl)ccc21.
What is the InChIKey of 5-chloro-2-(chloromethyl)-1-[(1,3-dimethylpyrazol-4-yl)methyl]benzimidazole?
The InChIKey is WLKANWSTOVEXME-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14Cl2N4/c1-9-10(7-19(2)18-9)8-20-13-4-3-11(16)5-12(13)17-14(20)6-15/h3-5,7H,6,8H2,1-2H3.
What are the key properties of 5-chloro-2-(chloromethyl)-1-[(1,3-dimethylpyrazol-4-yl)methyl]benzimidazole?
5-chloro-2-(chloromethyl)-1-[(1,3-dimethylpyrazol-4-yl)methyl]benzimidazole has a molecular weight of 309.20 g/mol, XLogP of 3.52, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(chloromethyl)-1-[(1,3-dimethylpyrazol-4-yl)methyl]benzimidazole is sourced from PubChem (CID 115991036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).