2-(1-chloroethyl)-1-(3-ethyl-1-methylpyrazol-4-yl)-5-methylbenzimidazole

C16H19ClN4 — CID 107463995

IUPAC2-(1-chloroethyl)-1-(3-ethyl-1-methylpyrazol-4-yl)-5-methylbenzimidazole
SMILESCCc1nn(C)cc1-n1c(C(C)Cl)nc2cc(C)ccc21
InChIInChI=1S/C16H19ClN4/c1-5-12-15(9-20(4)19-12)21-14-7-6-10(2)8-13(14)18-16(21)11(3)17/h6-9,11H,5H2,1-4H3
InChIKeyFNJQIASSGRVJAY-UHFFFAOYSA-N
MW302.81 g/mol
LogP3.93
Rot. Bonds3

About 2-(1-chloroethyl)-1-(3-ethyl-1-methylpyrazol-4-yl)-5-methylbenzimidazole

2-(1-chloroethyl)-1-(3-ethyl-1-methylpyrazol-4-yl)-5-methylbenzimidazole (PubChem CID 107463995) has the molecular formula C16H19ClN4 and a molecular weight of 302.81 g/mol. Its IUPAC name is 2-(1-chloroethyl)-1-(3-ethyl-1-methylpyrazol-4-yl)-5-methylbenzimidazole.

Molecular Properties

Compound Name2-(1-chloroethyl)-1-(3-ethyl-1-methylpyrazol-4-yl)-5-methylbenzimidazole
PubChem CID107463995
Molecular FormulaC16H19ClN4
Molecular Weight302.81 g/mol
Exact Mass302.13
IUPAC Name2-(1-chloroethyl)-1-(3-ethyl-1-methylpyrazol-4-yl)-5-methylbenzimidazole
SMILESCCc1nn(C)cc1-n1c(C(C)Cl)nc2cc(C)ccc21
InChIInChI=1S/C16H19ClN4/c1-5-12-15(9-20(4)19-12)21-14-7-6-10(2)8-13(14)18-16(21)11(3)17/h6-9,11H,5H2,1-4H3
InChIKeyFNJQIASSGRVJAY-UHFFFAOYSA-N
XLogP3.93
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.81
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 2-(1-chloroethyl)-1-(3-ethyl-1-methylpyrazol-4-yl)-5-methylbenzimidazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(1-chloroethyl)-1-(3-ethyl-1-methylpyrazol-4-yl)-5-methylbenzimidazole?
The IUPAC name of 2-(1-chloroethyl)-1-(3-ethyl-1-methylpyrazol-4-yl)-5-methylbenzimidazole (CID 107463995) is 2-(1-chloroethyl)-1-(3-ethyl-1-methylpyrazol-4-yl)-5-methylbenzimidazole.
What is the SMILES notation for 2-(1-chloroethyl)-1-(3-ethyl-1-methylpyrazol-4-yl)-5-methylbenzimidazole?
The canonical SMILES for 2-(1-chloroethyl)-1-(3-ethyl-1-methylpyrazol-4-yl)-5-methylbenzimidazole is CCc1nn(C)cc1-n1c(C(C)Cl)nc2cc(C)ccc21.
What is the InChIKey of 2-(1-chloroethyl)-1-(3-ethyl-1-methylpyrazol-4-yl)-5-methylbenzimidazole?
The InChIKey is FNJQIASSGRVJAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN4/c1-5-12-15(9-20(4)19-12)21-14-7-6-10(2)8-13(14)18-16(21)11(3)17/h6-9,11H,5H2,1-4H3.
What are the key properties of 2-(1-chloroethyl)-1-(3-ethyl-1-methylpyrazol-4-yl)-5-methylbenzimidazole?
2-(1-chloroethyl)-1-(3-ethyl-1-methylpyrazol-4-yl)-5-methylbenzimidazole has a molecular weight of 302.81 g/mol, XLogP of 3.93, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloroethyl)-1-(3-ethyl-1-methylpyrazol-4-yl)-5-methylbenzimidazole is sourced from PubChem (CID 107463995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).