6-chloro-2-(2-chloroethyl)-1-(1-methylpyrazol-3-yl)benzimidazole

C13H12Cl2N4 — CID 115471713

IUPAC6-chloro-2-(2-chloroethyl)-1-(1-methylpyrazol-3-yl)benzimidazole
SMILESCn1ccc(-n2c(CCCl)nc3ccc(Cl)cc32)n1
InChIInChI=1S/C13H12Cl2N4/c1-18-7-5-13(17-18)19-11-8-9(15)2-3-10(11)16-12(19)4-6-14/h2-3,5,7-8H,4,6H2,1H3
InChIKeyZCTKBIBFYPCUEH-UHFFFAOYSA-N
MW295.17 g/mol
LogP3.19
Rot. Bonds3

About 6-chloro-2-(2-chloroethyl)-1-(1-methylpyrazol-3-yl)benzimidazole

6-chloro-2-(2-chloroethyl)-1-(1-methylpyrazol-3-yl)benzimidazole (PubChem CID 115471713) has the molecular formula C13H12Cl2N4 and a molecular weight of 295.17 g/mol. Its IUPAC name is 6-chloro-2-(2-chloroethyl)-1-(1-methylpyrazol-3-yl)benzimidazole.

Molecular Properties

Compound Name6-chloro-2-(2-chloroethyl)-1-(1-methylpyrazol-3-yl)benzimidazole
PubChem CID115471713
Molecular FormulaC13H12Cl2N4
Molecular Weight295.17 g/mol
Exact Mass294.04
IUPAC Name6-chloro-2-(2-chloroethyl)-1-(1-methylpyrazol-3-yl)benzimidazole
SMILESCn1ccc(-n2c(CCCl)nc3ccc(Cl)cc32)n1
InChIInChI=1S/C13H12Cl2N4/c1-18-7-5-13(17-18)19-11-8-9(15)2-3-10(11)16-12(19)4-6-14/h2-3,5,7-8H,4,6H2,1H3
InChIKeyZCTKBIBFYPCUEH-UHFFFAOYSA-N
XLogP3.19
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 ≤ 53.19
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 6-chloro-2-(2-chloroethyl)-1-(1-methylpyrazol-3-yl)benzimidazole?
The IUPAC name of 6-chloro-2-(2-chloroethyl)-1-(1-methylpyrazol-3-yl)benzimidazole (CID 115471713) is 6-chloro-2-(2-chloroethyl)-1-(1-methylpyrazol-3-yl)benzimidazole.
What is the SMILES notation for 6-chloro-2-(2-chloroethyl)-1-(1-methylpyrazol-3-yl)benzimidazole?
The canonical SMILES for 6-chloro-2-(2-chloroethyl)-1-(1-methylpyrazol-3-yl)benzimidazole is Cn1ccc(-n2c(CCCl)nc3ccc(Cl)cc32)n1.
What is the InChIKey of 6-chloro-2-(2-chloroethyl)-1-(1-methylpyrazol-3-yl)benzimidazole?
The InChIKey is ZCTKBIBFYPCUEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Cl2N4/c1-18-7-5-13(17-18)19-11-8-9(15)2-3-10(11)16-12(19)4-6-14/h2-3,5,7-8H,4,6H2,1H3.
What are the key properties of 6-chloro-2-(2-chloroethyl)-1-(1-methylpyrazol-3-yl)benzimidazole?
6-chloro-2-(2-chloroethyl)-1-(1-methylpyrazol-3-yl)benzimidazole has a molecular weight of 295.17 g/mol, XLogP of 3.19, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-(2-chloroethyl)-1-(1-methylpyrazol-3-yl)benzimidazole is sourced from PubChem (CID 115471713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).