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

C13H12Cl2N4 — CID 79778426

IUPAC7-chloro-2-(1-chloroethyl)-1-(1-methylpyrazol-3-yl)benzimidazole
SMILESCC(Cl)c1nc2cccc(Cl)c2n1-c1ccn(C)n1
InChIInChI=1S/C13H12Cl2N4/c1-8(14)13-16-10-5-3-4-9(15)12(10)19(13)11-6-7-18(2)17-11/h3-8H,1-2H3
InChIKeyITKHAQZAVBUTDO-UHFFFAOYSA-N
MW295.17 g/mol
LogP3.71
Rot. Bonds2

About 7-chloro-2-(1-chloroethyl)-1-(1-methylpyrazol-3-yl)benzimidazole

7-chloro-2-(1-chloroethyl)-1-(1-methylpyrazol-3-yl)benzimidazole (PubChem CID 79778426) has the molecular formula C13H12Cl2N4 and a molecular weight of 295.17 g/mol. Its IUPAC name is 7-chloro-2-(1-chloroethyl)-1-(1-methylpyrazol-3-yl)benzimidazole.

Molecular Properties

Compound Name7-chloro-2-(1-chloroethyl)-1-(1-methylpyrazol-3-yl)benzimidazole
PubChem CID79778426
Molecular FormulaC13H12Cl2N4
Molecular Weight295.17 g/mol
Exact Mass294.04
IUPAC Name7-chloro-2-(1-chloroethyl)-1-(1-methylpyrazol-3-yl)benzimidazole
SMILESCC(Cl)c1nc2cccc(Cl)c2n1-c1ccn(C)n1
InChIInChI=1S/C13H12Cl2N4/c1-8(14)13-16-10-5-3-4-9(15)12(10)19(13)11-6-7-18(2)17-11/h3-8H,1-2H3
InChIKeyITKHAQZAVBUTDO-UHFFFAOYSA-N
XLogP3.71
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.17
LogP ≤ 53.71
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 7-chloro-2-(1-chloroethyl)-1-(1-methylpyrazol-3-yl)benzimidazole?
The IUPAC name of 7-chloro-2-(1-chloroethyl)-1-(1-methylpyrazol-3-yl)benzimidazole (CID 79778426) is 7-chloro-2-(1-chloroethyl)-1-(1-methylpyrazol-3-yl)benzimidazole.
What is the SMILES notation for 7-chloro-2-(1-chloroethyl)-1-(1-methylpyrazol-3-yl)benzimidazole?
The canonical SMILES for 7-chloro-2-(1-chloroethyl)-1-(1-methylpyrazol-3-yl)benzimidazole is CC(Cl)c1nc2cccc(Cl)c2n1-c1ccn(C)n1.
What is the InChIKey of 7-chloro-2-(1-chloroethyl)-1-(1-methylpyrazol-3-yl)benzimidazole?
The InChIKey is ITKHAQZAVBUTDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Cl2N4/c1-8(14)13-16-10-5-3-4-9(15)12(10)19(13)11-6-7-18(2)17-11/h3-8H,1-2H3.
What are the key properties of 7-chloro-2-(1-chloroethyl)-1-(1-methylpyrazol-3-yl)benzimidazole?
7-chloro-2-(1-chloroethyl)-1-(1-methylpyrazol-3-yl)benzimidazole has a molecular weight of 295.17 g/mol, XLogP of 3.71, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-(1-chloroethyl)-1-(1-methylpyrazol-3-yl)benzimidazole is sourced from PubChem (CID 79778426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).