2-[(6-pyrazol-1-yl-1H-benzimidazol-2-yl)methyl]-3H-benzimidazole-5-carboximidamide

C₁₉H₁₆N₈ — CID 70080992

About 2-[(6-pyrazol-1-yl-1H-benzimidazol-2-yl)methyl]-3H-benzimidazole-5-carboximidamide

2-[(6-pyrazol-1-yl-1H-benzimidazol-2-yl)methyl]-3H-benzimidazole-5-carboximidamide (PubChem CID 70080992) has the molecular formula C₁₉H₁₆N₈ and a molecular weight of 356.39 g/mol. Its IUPAC name is 2-[(6-pyrazol-1-yl-1H-benzimidazol-2-yl)methyl]-3H-benzimidazole-5-carboximidamide.

Molecular Properties

• Compound Name: 2-[(6-pyrazol-1-yl-1H-benzimidazol-2-yl)methyl]-3H-benzimidazole-5-carboximidamide
• PubChem CID: 70080992
• Molecular Formula: C₁₉H₁₆N₈
• Molecular Weight: 356.39 g/mol
• Exact Mass: 356.15
• IUPAC Name: 2-[(6-pyrazol-1-yl-1H-benzimidazol-2-yl)methyl]-3H-benzimidazole-5-carboximidamide
• SMILES: [H]/N=C(\N)c1ccc2nc(Cc3nc4ccc(-n5cccn5)cc4[nH]3)[nH]c2c1
• InChI: InChI=1S/C19H16N8/c20-19(21)11-2-4-13-15(8-11)25-17(23-13)10-18-24-14-5-3-12(9-16(14)26-18)27-7-1-6-22-27/h1-9H,10H2,(H3,20,21)(H,23,25)(H,24,26)
• InChIKey: FKPZEZAFPFAZOO-UHFFFAOYSA-N
• XLogP: 2.50
• TPSA: 125.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	356.39
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(6-pyrazol-1-yl-1H-benzimidazol-2-yl)methyl]-3H-benzimidazole-5-carboximidamide?

The IUPAC name of 2-[(6-pyrazol-1-yl-1H-benzimidazol-2-yl)methyl]-3H-benzimidazole-5-carboximidamide (CID 70080992) is 2-[(6-pyrazol-1-yl-1H-benzimidazol-2-yl)methyl]-3H-benzimidazole-5-carboximidamide.

What is the SMILES notation for 2-[(6-pyrazol-1-yl-1H-benzimidazol-2-yl)methyl]-3H-benzimidazole-5-carboximidamide?

The canonical SMILES for 2-[(6-pyrazol-1-yl-1H-benzimidazol-2-yl)methyl]-3H-benzimidazole-5-carboximidamide is [H]/N=C(\N)c1ccc2nc(Cc3nc4ccc(-n5cccn5)cc4[nH]3)[nH]c2c1.

What is the InChIKey of 2-[(6-pyrazol-1-yl-1H-benzimidazol-2-yl)methyl]-3H-benzimidazole-5-carboximidamide?

The InChIKey is FKPZEZAFPFAZOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N8/c20-19(21)11-2-4-13-15(8-11)25-17(23-13)10-18-24-14-5-3-12(9-16(14)26-18)27-7-1-6-22-27/h1-9H,10H2,(H3,20,21)(H,23,25)(H,24,26).

What are the key properties of 2-[(6-pyrazol-1-yl-1H-benzimidazol-2-yl)methyl]-3H-benzimidazole-5-carboximidamide?

2-[(6-pyrazol-1-yl-1H-benzimidazol-2-yl)methyl]-3H-benzimidazole-5-carboximidamide has a molecular weight of 356.39 g/mol, XLogP of 2.50, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(6-pyrazol-1-yl-1H-benzimidazol-2-yl)methyl]-3H-benzimidazole-5-carboximidamide is sourced from PubChem (CID 70080992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 70080992 — identifiers, structure, computed properties (public domain)

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