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

C13H13ClN4 — CID 79779221

IUPAC2-(2-chloroethyl)-1-(1-methylpyrazol-3-yl)benzimidazole
SMILESCn1ccc(-n2c(CCCl)nc3ccccc32)n1
InChIInChI=1S/C13H13ClN4/c1-17-9-7-13(16-17)18-11-5-3-2-4-10(11)15-12(18)6-8-14/h2-5,7,9H,6,8H2,1H3
InChIKeyNPOJJBJTNFEPGO-UHFFFAOYSA-N
MW260.73 g/mol
LogP2.54
Rot. Bonds3

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

2-(2-chloroethyl)-1-(1-methylpyrazol-3-yl)benzimidazole (PubChem CID 79779221) has the molecular formula C13H13ClN4 and a molecular weight of 260.73 g/mol. Its IUPAC name is 2-(2-chloroethyl)-1-(1-methylpyrazol-3-yl)benzimidazole.

Molecular Properties

Compound Name2-(2-chloroethyl)-1-(1-methylpyrazol-3-yl)benzimidazole
PubChem CID79779221
Molecular FormulaC13H13ClN4
Molecular Weight260.73 g/mol
Exact Mass260.08
IUPAC Name2-(2-chloroethyl)-1-(1-methylpyrazol-3-yl)benzimidazole
SMILESCn1ccc(-n2c(CCCl)nc3ccccc32)n1
InChIInChI=1S/C13H13ClN4/c1-17-9-7-13(16-17)18-11-5-3-2-4-10(11)15-12(18)6-8-14/h2-5,7,9H,6,8H2,1H3
InChIKeyNPOJJBJTNFEPGO-UHFFFAOYSA-N
XLogP2.54
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.73
LogP ≤ 52.54
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 2-(2-chloroethyl)-1-(1-methylpyrazol-3-yl)benzimidazole?
The IUPAC name of 2-(2-chloroethyl)-1-(1-methylpyrazol-3-yl)benzimidazole (CID 79779221) is 2-(2-chloroethyl)-1-(1-methylpyrazol-3-yl)benzimidazole.
What is the SMILES notation for 2-(2-chloroethyl)-1-(1-methylpyrazol-3-yl)benzimidazole?
The canonical SMILES for 2-(2-chloroethyl)-1-(1-methylpyrazol-3-yl)benzimidazole is Cn1ccc(-n2c(CCCl)nc3ccccc32)n1.
What is the InChIKey of 2-(2-chloroethyl)-1-(1-methylpyrazol-3-yl)benzimidazole?
The InChIKey is NPOJJBJTNFEPGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN4/c1-17-9-7-13(16-17)18-11-5-3-2-4-10(11)15-12(18)6-8-14/h2-5,7,9H,6,8H2,1H3.
What are the key properties of 2-(2-chloroethyl)-1-(1-methylpyrazol-3-yl)benzimidazole?
2-(2-chloroethyl)-1-(1-methylpyrazol-3-yl)benzimidazole has a molecular weight of 260.73 g/mol, XLogP of 2.54, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroethyl)-1-(1-methylpyrazol-3-yl)benzimidazole is sourced from PubChem (CID 79779221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).