2-(2-chloroethyl)-5-methyl-1-[2-(2-methylpyrazol-3-yl)ethyl]benzimidazole

C16H19ClN4 — CID 103008671

IUPAC2-(2-chloroethyl)-5-methyl-1-[2-(2-methylpyrazol-3-yl)ethyl]benzimidazole
SMILESCc1ccc2c(c1)nc(CCCl)n2CCc1ccnn1C
InChIInChI=1S/C16H19ClN4/c1-12-3-4-15-14(11-12)19-16(5-8-17)21(15)10-7-13-6-9-18-20(13)2/h3-4,6,9,11H,5,7-8,10H2,1-2H3
InChIKeyKDOAANHVUKKCAA-UHFFFAOYSA-N
MW302.81 g/mol
LogP3.10
Rot. Bonds5

About 2-(2-chloroethyl)-5-methyl-1-[2-(2-methylpyrazol-3-yl)ethyl]benzimidazole

2-(2-chloroethyl)-5-methyl-1-[2-(2-methylpyrazol-3-yl)ethyl]benzimidazole (PubChem CID 103008671) has the molecular formula C16H19ClN4 and a molecular weight of 302.81 g/mol. Its IUPAC name is 2-(2-chloroethyl)-5-methyl-1-[2-(2-methylpyrazol-3-yl)ethyl]benzimidazole.

Molecular Properties

Compound Name2-(2-chloroethyl)-5-methyl-1-[2-(2-methylpyrazol-3-yl)ethyl]benzimidazole
PubChem CID103008671
Molecular FormulaC16H19ClN4
Molecular Weight302.81 g/mol
Exact Mass302.13
IUPAC Name2-(2-chloroethyl)-5-methyl-1-[2-(2-methylpyrazol-3-yl)ethyl]benzimidazole
SMILESCc1ccc2c(c1)nc(CCCl)n2CCc1ccnn1C
InChIInChI=1S/C16H19ClN4/c1-12-3-4-15-14(11-12)19-16(5-8-17)21(15)10-7-13-6-9-18-20(13)2/h3-4,6,9,11H,5,7-8,10H2,1-2H3
InChIKeyKDOAANHVUKKCAA-UHFFFAOYSA-N
XLogP3.10
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.81
LogP ≤ 53.10
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
2-(2-chloroethyl)-1-ethyl-5-methylbenzimidazole
CID 43666424
2-(2-chloroethyl)-1-(3-ethylsulfanylpropyl)-5-methylbenzimidazole
CID 114248558
6-bromo-2-(2-chloroethyl)-3-[2-(2-methylpyrazol-3-yl)ethyl]imidazo[4,5-b]pyridine
CID 103008938
2-(2-chloroethyl)-1-[(2-methylpyrazol-3-yl)methyl]imidazo[4,5-c]pyridine
CID 79292679
6-bromo-2-(2-chloroethyl)-1-[(2-methylpyrazol-3-yl)methyl]benzimidazole
CID 65346156
6-chloro-2-(2-chloroethyl)-1-[(2-methylpyrazol-3-yl)methyl]benzimidazole
CID 115471520
2-(2-chloroethyl)-1-(cyclopropylmethyl)-5-methylbenzimidazole
CID 43666106
5-bromo-1-[2-(2-methylpyrazol-3-yl)ethyl]benzimidazol-2-amine
CID 103008382
2-(2-chloroethyl)-1-(furan-2-ylmethyl)-5-methylbenzimidazole
CID 43666319
2-(chloromethyl)-5-methyl-1-propylbenzimidazole
CID 43660232
2-(chloromethyl)-5-methyl-1-pentylbenzimidazole
CID 43660022

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroethyl)-5-methyl-1-[2-(2-methylpyrazol-3-yl)ethyl]benzimidazole?
The IUPAC name of 2-(2-chloroethyl)-5-methyl-1-[2-(2-methylpyrazol-3-yl)ethyl]benzimidazole (CID 103008671) is 2-(2-chloroethyl)-5-methyl-1-[2-(2-methylpyrazol-3-yl)ethyl]benzimidazole.
What is the SMILES notation for 2-(2-chloroethyl)-5-methyl-1-[2-(2-methylpyrazol-3-yl)ethyl]benzimidazole?
The canonical SMILES for 2-(2-chloroethyl)-5-methyl-1-[2-(2-methylpyrazol-3-yl)ethyl]benzimidazole is Cc1ccc2c(c1)nc(CCCl)n2CCc1ccnn1C.
What is the InChIKey of 2-(2-chloroethyl)-5-methyl-1-[2-(2-methylpyrazol-3-yl)ethyl]benzimidazole?
The InChIKey is KDOAANHVUKKCAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN4/c1-12-3-4-15-14(11-12)19-16(5-8-17)21(15)10-7-13-6-9-18-20(13)2/h3-4,6,9,11H,5,7-8,10H2,1-2H3.
What are the key properties of 2-(2-chloroethyl)-5-methyl-1-[2-(2-methylpyrazol-3-yl)ethyl]benzimidazole?
2-(2-chloroethyl)-5-methyl-1-[2-(2-methylpyrazol-3-yl)ethyl]benzimidazole has a molecular weight of 302.81 g/mol, XLogP of 3.10, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroethyl)-5-methyl-1-[2-(2-methylpyrazol-3-yl)ethyl]benzimidazole is sourced from PubChem (CID 103008671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).