2-(chloromethyl)-5-iodo-1-[(2-methylpyrazol-3-yl)methyl]benzimidazole

C13H12ClIN4 — CID 66081463

IUPAC2-(chloromethyl)-5-iodo-1-[(2-methylpyrazol-3-yl)methyl]benzimidazole
SMILESCn1nccc1Cn1c(CCl)nc2cc(I)ccc21
InChIInChI=1S/C13H12ClIN4/c1-18-10(4-5-16-18)8-19-12-3-2-9(15)6-11(12)17-13(19)7-14/h2-6H,7-8H2,1H3
InChIKeyWOJHFVNOYKXOOQ-UHFFFAOYSA-N
MW386.62 g/mol
LogP3.16
Rot. Bonds3

About 2-(chloromethyl)-5-iodo-1-[(2-methylpyrazol-3-yl)methyl]benzimidazole

2-(chloromethyl)-5-iodo-1-[(2-methylpyrazol-3-yl)methyl]benzimidazole (PubChem CID 66081463) has the molecular formula C13H12ClIN4 and a molecular weight of 386.62 g/mol. Its IUPAC name is 2-(chloromethyl)-5-iodo-1-[(2-methylpyrazol-3-yl)methyl]benzimidazole.

Molecular Properties

Compound Name2-(chloromethyl)-5-iodo-1-[(2-methylpyrazol-3-yl)methyl]benzimidazole
PubChem CID66081463
Molecular FormulaC13H12ClIN4
Molecular Weight386.62 g/mol
Exact Mass385.98
IUPAC Name2-(chloromethyl)-5-iodo-1-[(2-methylpyrazol-3-yl)methyl]benzimidazole
SMILESCn1nccc1Cn1c(CCl)nc2cc(I)ccc21
InChIInChI=1S/C13H12ClIN4/c1-18-10(4-5-16-18)8-19-12-3-2-9(15)6-11(12)17-13(19)7-14/h2-6H,7-8H2,1H3
InChIKeyWOJHFVNOYKXOOQ-UHFFFAOYSA-N
XLogP3.16
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.62
LogP ≤ 53.16
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

5-chloro-2-(2-chloroethyl)-1-[(2-methylpyrazol-3-yl)methyl]benzimidazole
CID 63302249
2-(chloromethyl)-5-iodo-1-[(4-methylphenyl)methyl]benzimidazole
CID 66079632
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
3-[[2-(chloromethyl)-5-iodobenzimidazol-1-yl]methyl]-1,2-oxazole
CID 81177416
2-(2-chloroethyl)-1-[(2-methylpyrazol-3-yl)methyl]imidazo[4,5-c]pyridine
CID 79292679
1-[(3-bromophenyl)methyl]-2-(chloromethyl)-5-iodobenzimidazole
CID 66081837
1-[(5-bromothiophen-2-yl)methyl]-2-(chloromethyl)-5-iodobenzimidazole
CID 66082262
2-(chloromethyl)-5-iodo-1-(4-methylpentyl)benzimidazole
CID 66081071
2-(chloromethyl)-5-iodo-1-(3-methyl-2-propan-2-ylbutyl)benzimidazole
CID 102906948
2-(chloromethyl)-5-iodo-1-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]benzimidazole
CID 80686278
2-(chloromethyl)-1-[2-(5-chlorothiophen-2-yl)ethyl]-5-iodobenzimidazole
CID 106037680

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-5-iodo-1-[(2-methylpyrazol-3-yl)methyl]benzimidazole?
The IUPAC name of 2-(chloromethyl)-5-iodo-1-[(2-methylpyrazol-3-yl)methyl]benzimidazole (CID 66081463) is 2-(chloromethyl)-5-iodo-1-[(2-methylpyrazol-3-yl)methyl]benzimidazole.
What is the SMILES notation for 2-(chloromethyl)-5-iodo-1-[(2-methylpyrazol-3-yl)methyl]benzimidazole?
The canonical SMILES for 2-(chloromethyl)-5-iodo-1-[(2-methylpyrazol-3-yl)methyl]benzimidazole is Cn1nccc1Cn1c(CCl)nc2cc(I)ccc21.
What is the InChIKey of 2-(chloromethyl)-5-iodo-1-[(2-methylpyrazol-3-yl)methyl]benzimidazole?
The InChIKey is WOJHFVNOYKXOOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClIN4/c1-18-10(4-5-16-18)8-19-12-3-2-9(15)6-11(12)17-13(19)7-14/h2-6H,7-8H2,1H3.
What are the key properties of 2-(chloromethyl)-5-iodo-1-[(2-methylpyrazol-3-yl)methyl]benzimidazole?
2-(chloromethyl)-5-iodo-1-[(2-methylpyrazol-3-yl)methyl]benzimidazole has a molecular weight of 386.62 g/mol, XLogP of 3.16, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-5-iodo-1-[(2-methylpyrazol-3-yl)methyl]benzimidazole is sourced from PubChem (CID 66081463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).