1-benzyl-3-methyl-6-(2-methylpyrazol-3-yl)-4-nitro-2H-benzimidazole

C19H19N5O2 — CID 141428027

IUPAC1-benzyl-3-methyl-6-(2-methylpyrazol-3-yl)-4-nitro-2H-benzimidazole
SMILESCN1CN(Cc2ccccc2)c2cc(-c3ccnn3C)cc([N+](=O)[O-])c21
InChIInChI=1S/C19H19N5O2/c1-21-13-23(12-14-6-4-3-5-7-14)17-10-15(16-8-9-20-22(16)2)11-18(19(17)21)24(25)26/h3-11H,12-13H2,1-2H3
InChIKeyIEMZAMTURGHFHU-UHFFFAOYSA-N
MW349.39 g/mol
LogP3.41
Rot. Bonds4

About 1-benzyl-3-methyl-6-(2-methylpyrazol-3-yl)-4-nitro-2H-benzimidazole

1-benzyl-3-methyl-6-(2-methylpyrazol-3-yl)-4-nitro-2H-benzimidazole (PubChem CID 141428027) has the molecular formula C19H19N5O2 and a molecular weight of 349.39 g/mol. Its IUPAC name is 1-benzyl-3-methyl-6-(2-methylpyrazol-3-yl)-4-nitro-2H-benzimidazole.

Molecular Properties

Compound Name1-benzyl-3-methyl-6-(2-methylpyrazol-3-yl)-4-nitro-2H-benzimidazole
PubChem CID141428027
Molecular FormulaC19H19N5O2
Molecular Weight349.39 g/mol
Exact Mass349.15
IUPAC Name1-benzyl-3-methyl-6-(2-methylpyrazol-3-yl)-4-nitro-2H-benzimidazole
SMILESCN1CN(Cc2ccccc2)c2cc(-c3ccnn3C)cc([N+](=O)[O-])c21
InChIInChI=1S/C19H19N5O2/c1-21-13-23(12-14-6-4-3-5-7-14)17-10-15(16-8-9-20-22(16)2)11-18(19(17)21)24(25)26/h3-11H,12-13H2,1-2H3
InChIKeyIEMZAMTURGHFHU-UHFFFAOYSA-N
XLogP3.41
TPSA67.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-methyl-6-(2-methylpyrazol-3-yl)-4-nitro-2H-benzimidazole?
The IUPAC name of 1-benzyl-3-methyl-6-(2-methylpyrazol-3-yl)-4-nitro-2H-benzimidazole (CID 141428027) is 1-benzyl-3-methyl-6-(2-methylpyrazol-3-yl)-4-nitro-2H-benzimidazole.
What is the SMILES notation for 1-benzyl-3-methyl-6-(2-methylpyrazol-3-yl)-4-nitro-2H-benzimidazole?
The canonical SMILES for 1-benzyl-3-methyl-6-(2-methylpyrazol-3-yl)-4-nitro-2H-benzimidazole is CN1CN(Cc2ccccc2)c2cc(-c3ccnn3C)cc([N+](=O)[O-])c21.
What is the InChIKey of 1-benzyl-3-methyl-6-(2-methylpyrazol-3-yl)-4-nitro-2H-benzimidazole?
The InChIKey is IEMZAMTURGHFHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O2/c1-21-13-23(12-14-6-4-3-5-7-14)17-10-15(16-8-9-20-22(16)2)11-18(19(17)21)24(25)26/h3-11H,12-13H2,1-2H3.
What are the key properties of 1-benzyl-3-methyl-6-(2-methylpyrazol-3-yl)-4-nitro-2H-benzimidazole?
1-benzyl-3-methyl-6-(2-methylpyrazol-3-yl)-4-nitro-2H-benzimidazole has a molecular weight of 349.39 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-methyl-6-(2-methylpyrazol-3-yl)-4-nitro-2H-benzimidazole is sourced from PubChem (CID 141428027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).