[3-(4-fluorophenyl)-1-(3-nitrophenyl)pyrazol-5-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone

C27H24FN5O4 — CID 4261656

About [3-(4-fluorophenyl)-1-(3-nitrophenyl)pyrazol-5-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone

[3-(4-fluorophenyl)-1-(3-nitrophenyl)pyrazol-5-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone (PubChem CID 4261656) has the molecular formula C27H24FN5O4 and a molecular weight of 501.52 g/mol. Its IUPAC name is [3-(4-fluorophenyl)-1-(3-nitrophenyl)pyrazol-5-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [3-(4-fluorophenyl)-1-(3-nitrophenyl)pyrazol-5-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
• PubChem CID: 4261656
• Molecular Formula: C27H24FN5O4
• Molecular Weight: 501.52 g/mol
• Exact Mass: 501.18
• IUPAC Name: [3-(4-fluorophenyl)-1-(3-nitrophenyl)pyrazol-5-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
• SMILES: COc1ccccc1N1CCN(C(=O)c2cc(-c3ccc(F)cc3)nn2-c2cccc([N+](=O)[O-])c2)CC1
• InChI: InChI=1S/C27H24FN5O4/c1-37-26-8-3-2-7-24(26)30-13-15-31(16-14-30)27(34)25-18-23(19-9-11-20(28)12-10-19)29-32(25)21-5-4-6-22(17-21)33(35)36/h2-12,17-18H,13-16H2,1H3
• InChIKey: BDCPAGBMUAPVPC-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 93.74 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.52
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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 [3-(4-fluorophenyl)-1-(3-nitrophenyl)pyrazol-5-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone?

The IUPAC name of [3-(4-fluorophenyl)-1-(3-nitrophenyl)pyrazol-5-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone (CID 4261656) is [3-(4-fluorophenyl)-1-(3-nitrophenyl)pyrazol-5-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone.

What is the SMILES notation for [3-(4-fluorophenyl)-1-(3-nitrophenyl)pyrazol-5-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone?

The canonical SMILES for [3-(4-fluorophenyl)-1-(3-nitrophenyl)pyrazol-5-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone is COc1ccccc1N1CCN(C(=O)c2cc(-c3ccc(F)cc3)nn2-c2cccc([N+](=O)[O-])c2)CC1.

What is the InChIKey of [3-(4-fluorophenyl)-1-(3-nitrophenyl)pyrazol-5-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone?

The InChIKey is BDCPAGBMUAPVPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN5O4/c1-37-26-8-3-2-7-24(26)30-13-15-31(16-14-30)27(34)25-18-23(19-9-11-20(28)12-10-19)29-32(25)21-5-4-6-22(17-21)33(35)36/h2-12,17-18H,13-16H2,1H3.

What are the key properties of [3-(4-fluorophenyl)-1-(3-nitrophenyl)pyrazol-5-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone?

[3-(4-fluorophenyl)-1-(3-nitrophenyl)pyrazol-5-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone has a molecular weight of 501.52 g/mol, XLogP of 4.56, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(4-fluorophenyl)-1-(3-nitrophenyl)pyrazol-5-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 4261656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).