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

C14H14Cl2N4 — CID 115471520

IUPAC6-chloro-2-(2-chloroethyl)-1-[(2-methylpyrazol-3-yl)methyl]benzimidazole
SMILESCn1nccc1Cn1c(CCCl)nc2ccc(Cl)cc21
InChIInChI=1S/C14H14Cl2N4/c1-19-11(5-7-17-19)9-20-13-8-10(16)2-3-12(13)18-14(20)4-6-15/h2-3,5,7-8H,4,6,9H2,1H3
InChIKeyKAHVAHFFIAHCAF-UHFFFAOYSA-N
MW309.20 g/mol
LogP3.25
Rot. Bonds4

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

6-chloro-2-(2-chloroethyl)-1-[(2-methylpyrazol-3-yl)methyl]benzimidazole (PubChem CID 115471520) has the molecular formula C14H14Cl2N4 and a molecular weight of 309.20 g/mol. Its IUPAC name is 6-chloro-2-(2-chloroethyl)-1-[(2-methylpyrazol-3-yl)methyl]benzimidazole.

Molecular Properties

Compound Name6-chloro-2-(2-chloroethyl)-1-[(2-methylpyrazol-3-yl)methyl]benzimidazole
PubChem CID115471520
Molecular FormulaC14H14Cl2N4
Molecular Weight309.20 g/mol
Exact Mass308.06
IUPAC Name6-chloro-2-(2-chloroethyl)-1-[(2-methylpyrazol-3-yl)methyl]benzimidazole
SMILESCn1nccc1Cn1c(CCCl)nc2ccc(Cl)cc21
InChIInChI=1S/C14H14Cl2N4/c1-19-11(5-7-17-19)9-20-13-8-10(16)2-3-12(13)18-14(20)4-6-15/h2-3,5,7-8H,4,6,9H2,1H3
InChIKeyKAHVAHFFIAHCAF-UHFFFAOYSA-N
XLogP3.25
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.20
LogP ≤ 53.25
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

5-chloro-2-(2-chloroethyl)-1-[(2-methylpyrazol-3-yl)methyl]benzimidazole
CID 63302249
6-bromo-2-(2-chloroethyl)-1-[(2-methylpyrazol-3-yl)methyl]benzimidazole
CID 65346156
2-(2-chloroethyl)-1-[(2-methylpyrazol-3-yl)methyl]imidazo[4,5-c]pyridine
CID 79292679
6-chloro-2-(2-chloroethyl)-1-[(5-ethylthiophen-2-yl)methyl]benzimidazole
CID 106005408
6-chloro-2-(2-chloroethyl)-1-(3-methylbutyl)benzimidazole
CID 113316238
2-(chloromethyl)-5-iodo-1-[(2-methylpyrazol-3-yl)methyl]benzimidazole
CID 66081463
6-bromo-2-(2-chloroethyl)-3-[(2-methylpyrazol-3-yl)methyl]imidazo[4,5-b]pyridine
CID 79302336
6-chloro-2-(2-chloroethyl)-1-[(2-fluorophenyl)methyl]benzimidazole
CID 115470803
6-chloro-2-(2-chloroethyl)-1-[2-(furan-2-yl)ethyl]benzimidazole
CID 115471213
6-chloro-2-(2-chloroethyl)-1-(4-methylpentyl)benzimidazole
CID 113316360
2-(2-chloroethyl)-5-methyl-1-[2-(2-methylpyrazol-3-yl)ethyl]benzimidazole
CID 103008671
6-chloro-2-(2-chloroethyl)-1-(2-methylbutyl)benzimidazole
CID 115471463

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-(2-chloroethyl)-1-[(2-methylpyrazol-3-yl)methyl]benzimidazole?
The IUPAC name of 6-chloro-2-(2-chloroethyl)-1-[(2-methylpyrazol-3-yl)methyl]benzimidazole (CID 115471520) is 6-chloro-2-(2-chloroethyl)-1-[(2-methylpyrazol-3-yl)methyl]benzimidazole.
What is the SMILES notation for 6-chloro-2-(2-chloroethyl)-1-[(2-methylpyrazol-3-yl)methyl]benzimidazole?
The canonical SMILES for 6-chloro-2-(2-chloroethyl)-1-[(2-methylpyrazol-3-yl)methyl]benzimidazole is Cn1nccc1Cn1c(CCCl)nc2ccc(Cl)cc21.
What is the InChIKey of 6-chloro-2-(2-chloroethyl)-1-[(2-methylpyrazol-3-yl)methyl]benzimidazole?
The InChIKey is KAHVAHFFIAHCAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14Cl2N4/c1-19-11(5-7-17-19)9-20-13-8-10(16)2-3-12(13)18-14(20)4-6-15/h2-3,5,7-8H,4,6,9H2,1H3.
What are the key properties of 6-chloro-2-(2-chloroethyl)-1-[(2-methylpyrazol-3-yl)methyl]benzimidazole?
6-chloro-2-(2-chloroethyl)-1-[(2-methylpyrazol-3-yl)methyl]benzimidazole has a molecular weight of 309.20 g/mol, XLogP of 3.25, 4 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-[(2-methylpyrazol-3-yl)methyl]benzimidazole is sourced from PubChem (CID 115471520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).