1-[(2Z)-2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylidene]hydrazinyl]-2-ethyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile

C28H27N7 — CID 6220094

About 1-[(2Z)-2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylidene]hydrazinyl]-2-ethyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile

1-[(2Z)-2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylidene]hydrazinyl]-2-ethyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile (PubChem CID 6220094) has the molecular formula C28H27N7 and a molecular weight of 461.57 g/mol. Its IUPAC name is 1-[(2Z)-2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylidene]hydrazinyl]-2-ethyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile.

Molecular Properties

• Compound Name: 1-[(2Z)-2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylidene]hydrazinyl]-2-ethyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
• PubChem CID: 6220094
• Molecular Formula: C28H27N7
• Molecular Weight: 461.57 g/mol
• Exact Mass: 461.23
• IUPAC Name: 1-[(2Z)-2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylidene]hydrazinyl]-2-ethyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
• SMILES: CCc1c(C)c(C#N)c2nc3ccccc3n2c1N/N=C\c1c(C)nn(Cc2ccccc2)c1C
• InChI: InChI=1S/C28H27N7/c1-5-22-18(2)23(15-29)27-31-25-13-9-10-14-26(25)35(27)28(22)32-30-16-24-19(3)33-34(20(24)4)17-21-11-7-6-8-12-21/h6-14,16,32H,5,17H2,1-4H3/b30-16-
• InChIKey: VQSVMPDVTSJZJS-UHBFCERESA-N
• XLogP: 5.54
• TPSA: 83.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.57
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(2Z)-2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylidene]hydrazinyl]-2-ethyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile?

The IUPAC name of 1-[(2Z)-2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylidene]hydrazinyl]-2-ethyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile (CID 6220094) is 1-[(2Z)-2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylidene]hydrazinyl]-2-ethyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile.

What is the SMILES notation for 1-[(2Z)-2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylidene]hydrazinyl]-2-ethyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile?

The canonical SMILES for 1-[(2Z)-2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylidene]hydrazinyl]-2-ethyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile is CCc1c(C)c(C#N)c2nc3ccccc3n2c1N/N=C\c1c(C)nn(Cc2ccccc2)c1C.

What is the InChIKey of 1-[(2Z)-2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylidene]hydrazinyl]-2-ethyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile?

The InChIKey is VQSVMPDVTSJZJS-UHBFCERESA-N. The full InChI is InChI=1S/C28H27N7/c1-5-22-18(2)23(15-29)27-31-25-13-9-10-14-26(25)35(27)28(22)32-30-16-24-19(3)33-34(20(24)4)17-21-11-7-6-8-12-21/h6-14,16,32H,5,17H2,1-4H3/b30-16-.

What are the key properties of 1-[(2Z)-2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylidene]hydrazinyl]-2-ethyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile?

1-[(2Z)-2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylidene]hydrazinyl]-2-ethyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile has a molecular weight of 461.57 g/mol, XLogP of 5.54, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2Z)-2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylidene]hydrazinyl]-2-ethyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile is sourced from PubChem (CID 6220094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).