1-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]ethanone

C28H24N6O3 — CID 55453582

About 1-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]ethanone

1-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]ethanone (PubChem CID 55453582) has the molecular formula C28H24N6O3 and a molecular weight of 492.54 g/mol. Its IUPAC name is 1-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]ethanone.

Molecular Properties

• Compound Name: 1-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]ethanone
• PubChem CID: 55453582
• Molecular Formula: C28H24N6O3
• Molecular Weight: 492.54 g/mol
• Exact Mass: 492.19
• IUPAC Name: 1-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]ethanone
• SMILES: O=C(Cc1cn(-c2ccccc2)nc1-c1ccc([N+](=O)[O-])cc1)N1CCCC1c1nc2ccccc2[nH]1
• InChI: InChI=1S/C28H24N6O3/c35-26(32-16-6-11-25(32)28-29-23-9-4-5-10-24(23)30-28)17-20-18-33(21-7-2-1-3-8-21)31-27(20)19-12-14-22(15-13-19)34(36)37/h1-5,7-10,12-15,18,25H,6,11,16-17H2,(H,29,30)
• InChIKey: XRRYDCJFKPDARM-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 109.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.54
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 1-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]ethanone?

The IUPAC name of 1-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]ethanone (CID 55453582) is 1-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]ethanone.

What is the SMILES notation for 1-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]ethanone?

The canonical SMILES for 1-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]ethanone is O=C(Cc1cn(-c2ccccc2)nc1-c1ccc([N+](=O)[O-])cc1)N1CCCC1c1nc2ccccc2[nH]1.

What is the InChIKey of 1-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]ethanone?

The InChIKey is XRRYDCJFKPDARM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N6O3/c35-26(32-16-6-11-25(32)28-29-23-9-4-5-10-24(23)30-28)17-20-18-33(21-7-2-1-3-8-21)31-27(20)19-12-14-22(15-13-19)34(36)37/h1-5,7-10,12-15,18,25H,6,11,16-17H2,(H,29,30).

What are the key properties of 1-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]ethanone?

1-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]ethanone has a molecular weight of 492.54 g/mol, XLogP of 5.23, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]ethanone is sourced from PubChem (CID 55453582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).