2-(1-chloroethyl)-5-iodo-1-[(1-methylpyrazol-4-yl)methyl]benzimidazole

C14H14ClIN4 — CID 66080074

IUPAC2-(1-chloroethyl)-5-iodo-1-[(1-methylpyrazol-4-yl)methyl]benzimidazole
SMILESCC(Cl)c1nc2cc(I)ccc2n1Cc1cnn(C)c1
InChIInChI=1S/C14H14ClIN4/c1-9(15)14-18-12-5-11(16)3-4-13(12)20(14)8-10-6-17-19(2)7-10/h3-7,9H,8H2,1-2H3
InChIKeyFPGVBTFYYBKXKI-UHFFFAOYSA-N
MW400.65 g/mol
LogP3.72
Rot. Bonds3

About 2-(1-chloroethyl)-5-iodo-1-[(1-methylpyrazol-4-yl)methyl]benzimidazole

2-(1-chloroethyl)-5-iodo-1-[(1-methylpyrazol-4-yl)methyl]benzimidazole (PubChem CID 66080074) has the molecular formula C14H14ClIN4 and a molecular weight of 400.65 g/mol. Its IUPAC name is 2-(1-chloroethyl)-5-iodo-1-[(1-methylpyrazol-4-yl)methyl]benzimidazole.

Molecular Properties

Compound Name2-(1-chloroethyl)-5-iodo-1-[(1-methylpyrazol-4-yl)methyl]benzimidazole
PubChem CID66080074
Molecular FormulaC14H14ClIN4
Molecular Weight400.65 g/mol
Exact Mass400.00
IUPAC Name2-(1-chloroethyl)-5-iodo-1-[(1-methylpyrazol-4-yl)methyl]benzimidazole
SMILESCC(Cl)c1nc2cc(I)ccc2n1Cc1cnn(C)c1
InChIInChI=1S/C14H14ClIN4/c1-9(15)14-18-12-5-11(16)3-4-13(12)20(14)8-10-6-17-19(2)7-10/h3-7,9H,8H2,1-2H3
InChIKeyFPGVBTFYYBKXKI-UHFFFAOYSA-N
XLogP3.72
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.65
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(1-chloroethyl)-5-iodo-1-(thiophen-3-ylmethyl)benzimidazole
CID 66081269
1-[(2-bromophenyl)methyl]-2-(1-chloroethyl)-5-iodobenzimidazole
CID 66082034
2-(1-chloroethyl)-5-iodo-1-(2,2,2-trifluoroethyl)benzimidazole
CID 66081017
2-[[2-(1-chloroethyl)-5-iodobenzimidazol-1-yl]methyl]-5-ethyl-1,3-oxazole
CID 106375416
2-(1-chloroethyl)-5-iodo-1-(3-methoxypropyl)benzimidazole
CID 66081035
2-(1-chloroethyl)-5-iodo-1-(5,5,5-trifluoropentyl)benzimidazole
CID 115521094
3-[2-[2-(1-chloroethyl)-5-iodobenzimidazol-1-yl]ethyl]-5-methyl-1,2,4-oxadiazole
CID 106420145
2-(1-chloroethyl)-5-iodo-1-[(1-methylpiperidin-2-yl)methyl]benzimidazole
CID 66081650
4-[2-[2-(1-chloroethyl)-5-iodobenzimidazol-1-yl]ethyl]-1,3-thiazole
CID 66081673
2-[2-[2-(1-chloroethyl)-5-iodobenzimidazol-1-yl]ethoxy]acetamide
CID 106240496
2-(1-chloroethyl)-5-iodo-1-[(2-methylthiolan-2-yl)methyl]benzimidazole
CID 80723973
2-(1-chloroethyl)-1-[(1-ethylpyrrolidin-3-yl)methyl]-5-iodobenzimidazole
CID 66081833

Frequently Asked Questions

What is the IUPAC name of 2-(1-chloroethyl)-5-iodo-1-[(1-methylpyrazol-4-yl)methyl]benzimidazole?
The IUPAC name of 2-(1-chloroethyl)-5-iodo-1-[(1-methylpyrazol-4-yl)methyl]benzimidazole (CID 66080074) is 2-(1-chloroethyl)-5-iodo-1-[(1-methylpyrazol-4-yl)methyl]benzimidazole.
What is the SMILES notation for 2-(1-chloroethyl)-5-iodo-1-[(1-methylpyrazol-4-yl)methyl]benzimidazole?
The canonical SMILES for 2-(1-chloroethyl)-5-iodo-1-[(1-methylpyrazol-4-yl)methyl]benzimidazole is CC(Cl)c1nc2cc(I)ccc2n1Cc1cnn(C)c1.
What is the InChIKey of 2-(1-chloroethyl)-5-iodo-1-[(1-methylpyrazol-4-yl)methyl]benzimidazole?
The InChIKey is FPGVBTFYYBKXKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClIN4/c1-9(15)14-18-12-5-11(16)3-4-13(12)20(14)8-10-6-17-19(2)7-10/h3-7,9H,8H2,1-2H3.
What are the key properties of 2-(1-chloroethyl)-5-iodo-1-[(1-methylpyrazol-4-yl)methyl]benzimidazole?
2-(1-chloroethyl)-5-iodo-1-[(1-methylpyrazol-4-yl)methyl]benzimidazole has a molecular weight of 400.65 g/mol, XLogP of 3.72, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloroethyl)-5-iodo-1-[(1-methylpyrazol-4-yl)methyl]benzimidazole is sourced from PubChem (CID 66080074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).