N-[2-[1-[(2-chloro-6-fluorophenyl)methyl]benzimidazol-2-yl]-5-methylpyrazol-3-yl]-3,5-dinitrobenzamide

C25H17ClFN7O5 — CID 23932625

About N-[2-[1-[(2-chloro-6-fluorophenyl)methyl]benzimidazol-2-yl]-5-methylpyrazol-3-yl]-3,5-dinitrobenzamide

N-[2-[1-[(2-chloro-6-fluorophenyl)methyl]benzimidazol-2-yl]-5-methylpyrazol-3-yl]-3,5-dinitrobenzamide (PubChem CID 23932625) has the molecular formula C25H17ClFN7O5 and a molecular weight of 549.91 g/mol. Its IUPAC name is N-[2-[1-[(2-chloro-6-fluorophenyl)methyl]benzimidazol-2-yl]-5-methylpyrazol-3-yl]-3,5-dinitrobenzamide.

Molecular Properties

• Compound Name: N-[2-[1-[(2-chloro-6-fluorophenyl)methyl]benzimidazol-2-yl]-5-methylpyrazol-3-yl]-3,5-dinitrobenzamide
• PubChem CID: 23932625
• Molecular Formula: C25H17ClFN7O5
• Molecular Weight: 549.91 g/mol
• Exact Mass: 549.10
• IUPAC Name: N-[2-[1-[(2-chloro-6-fluorophenyl)methyl]benzimidazol-2-yl]-5-methylpyrazol-3-yl]-3,5-dinitrobenzamide
• SMILES: Cc1cc(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)n(-c2nc3ccccc3n2Cc2c(F)cccc2Cl)n1
• InChI: InChI=1S/C25H17ClFN7O5/c1-14-9-23(29-24(35)15-10-16(33(36)37)12-17(11-15)34(38)39)32(30-14)25-28-21-7-2-3-8-22(21)31(25)13-18-19(26)5-4-6-20(18)27/h2-12H,13H2,1H3,(H,29,35)
• InChIKey: JXBFMWJXURQORG-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 151.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.91
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[1-[(2-chloro-6-fluorophenyl)methyl]benzimidazol-2-yl]-5-methylpyrazol-3-yl]-3,5-dinitrobenzamide?

The IUPAC name of N-[2-[1-[(2-chloro-6-fluorophenyl)methyl]benzimidazol-2-yl]-5-methylpyrazol-3-yl]-3,5-dinitrobenzamide (CID 23932625) is N-[2-[1-[(2-chloro-6-fluorophenyl)methyl]benzimidazol-2-yl]-5-methylpyrazol-3-yl]-3,5-dinitrobenzamide.

What is the SMILES notation for N-[2-[1-[(2-chloro-6-fluorophenyl)methyl]benzimidazol-2-yl]-5-methylpyrazol-3-yl]-3,5-dinitrobenzamide?

The canonical SMILES for N-[2-[1-[(2-chloro-6-fluorophenyl)methyl]benzimidazol-2-yl]-5-methylpyrazol-3-yl]-3,5-dinitrobenzamide is Cc1cc(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)n(-c2nc3ccccc3n2Cc2c(F)cccc2Cl)n1.

What is the InChIKey of N-[2-[1-[(2-chloro-6-fluorophenyl)methyl]benzimidazol-2-yl]-5-methylpyrazol-3-yl]-3,5-dinitrobenzamide?

The InChIKey is JXBFMWJXURQORG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17ClFN7O5/c1-14-9-23(29-24(35)15-10-16(33(36)37)12-17(11-15)34(38)39)32(30-14)25-28-21-7-2-3-8-22(21)31(25)13-18-19(26)5-4-6-20(18)27/h2-12H,13H2,1H3,(H,29,35).

What are the key properties of N-[2-[1-[(2-chloro-6-fluorophenyl)methyl]benzimidazol-2-yl]-5-methylpyrazol-3-yl]-3,5-dinitrobenzamide?

N-[2-[1-[(2-chloro-6-fluorophenyl)methyl]benzimidazol-2-yl]-5-methylpyrazol-3-yl]-3,5-dinitrobenzamide has a molecular weight of 549.91 g/mol, XLogP of 5.44, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[1-[(2-chloro-6-fluorophenyl)methyl]benzimidazol-2-yl]-5-methylpyrazol-3-yl]-3,5-dinitrobenzamide is sourced from PubChem (CID 23932625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).