2-[2-[4-(3,3-dimethylbut-1-ynyl)-1-methylpyrazol-3-yl]-4-nitrophenyl]-1-(2-fluoro-5-methylphenyl)ethanone

C25H24FN3O3 — CID 157103615

About 2-[2-[4-(3,3-dimethylbut-1-ynyl)-1-methylpyrazol-3-yl]-4-nitrophenyl]-1-(2-fluoro-5-methylphenyl)ethanone

2-[2-[4-(3,3-dimethylbut-1-ynyl)-1-methylpyrazol-3-yl]-4-nitrophenyl]-1-(2-fluoro-5-methylphenyl)ethanone (PubChem CID 157103615) has the molecular formula C25H24FN3O3 and a molecular weight of 433.48 g/mol. Its IUPAC name is 2-[2-[4-(3,3-dimethylbut-1-ynyl)-1-methylpyrazol-3-yl]-4-nitrophenyl]-1-(2-fluoro-5-methylphenyl)ethanone.

Molecular Properties

• Compound Name: 2-[2-[4-(3,3-dimethylbut-1-ynyl)-1-methylpyrazol-3-yl]-4-nitrophenyl]-1-(2-fluoro-5-methylphenyl)ethanone
• PubChem CID: 157103615
• Molecular Formula: C25H24FN3O3
• Molecular Weight: 433.48 g/mol
• Exact Mass: 433.18
• IUPAC Name: 2-[2-[4-(3,3-dimethylbut-1-ynyl)-1-methylpyrazol-3-yl]-4-nitrophenyl]-1-(2-fluoro-5-methylphenyl)ethanone
• SMILES: Cc1ccc(F)c(C(=O)Cc2ccc([N+](=O)[O-])cc2-c2nn(C)cc2C#CC(C)(C)C)c1
• InChI: InChI=1S/C25H24FN3O3/c1-16-6-9-22(26)21(12-16)23(30)13-17-7-8-19(29(31)32)14-20(17)24-18(15-28(5)27-24)10-11-25(2,3)4/h6-9,12,14-15H,13H2,1-5H3
• InChIKey: AGAWBZJNJWCDME-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 78.03 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	433.48
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(3,3-dimethylbut-1-ynyl)-1-methylpyrazol-3-yl]-4-nitrophenyl]-1-(2-fluoro-5-methylphenyl)ethanone?

The IUPAC name of 2-[2-[4-(3,3-dimethylbut-1-ynyl)-1-methylpyrazol-3-yl]-4-nitrophenyl]-1-(2-fluoro-5-methylphenyl)ethanone (CID 157103615) is 2-[2-[4-(3,3-dimethylbut-1-ynyl)-1-methylpyrazol-3-yl]-4-nitrophenyl]-1-(2-fluoro-5-methylphenyl)ethanone.

What is the SMILES notation for 2-[2-[4-(3,3-dimethylbut-1-ynyl)-1-methylpyrazol-3-yl]-4-nitrophenyl]-1-(2-fluoro-5-methylphenyl)ethanone?

The canonical SMILES for 2-[2-[4-(3,3-dimethylbut-1-ynyl)-1-methylpyrazol-3-yl]-4-nitrophenyl]-1-(2-fluoro-5-methylphenyl)ethanone is Cc1ccc(F)c(C(=O)Cc2ccc([N+](=O)[O-])cc2-c2nn(C)cc2C#CC(C)(C)C)c1.

What is the InChIKey of 2-[2-[4-(3,3-dimethylbut-1-ynyl)-1-methylpyrazol-3-yl]-4-nitrophenyl]-1-(2-fluoro-5-methylphenyl)ethanone?

The InChIKey is AGAWBZJNJWCDME-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN3O3/c1-16-6-9-22(26)21(12-16)23(30)13-17-7-8-19(29(31)32)14-20(17)24-18(15-28(5)27-24)10-11-25(2,3)4/h6-9,12,14-15H,13H2,1-5H3.

What are the key properties of 2-[2-[4-(3,3-dimethylbut-1-ynyl)-1-methylpyrazol-3-yl]-4-nitrophenyl]-1-(2-fluoro-5-methylphenyl)ethanone?

2-[2-[4-(3,3-dimethylbut-1-ynyl)-1-methylpyrazol-3-yl]-4-nitrophenyl]-1-(2-fluoro-5-methylphenyl)ethanone has a molecular weight of 433.48 g/mol, XLogP of 5.27, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[4-(3,3-dimethylbut-1-ynyl)-1-methylpyrazol-3-yl]-4-nitrophenyl]-1-(2-fluoro-5-methylphenyl)ethanone is sourced from PubChem (CID 157103615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).