[1-(4-nitrophenyl)-3-phenylpyrazol-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone

C27H22F3N5O3 — CID 4240570

About [1-(4-nitrophenyl)-3-phenylpyrazol-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone

[1-(4-nitrophenyl)-3-phenylpyrazol-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone (PubChem CID 4240570) has the molecular formula C27H22F3N5O3 and a molecular weight of 521.50 g/mol. Its IUPAC name is [1-(4-nitrophenyl)-3-phenylpyrazol-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [1-(4-nitrophenyl)-3-phenylpyrazol-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
• PubChem CID: 4240570
• Molecular Formula: C27H22F3N5O3
• Molecular Weight: 521.50 g/mol
• Exact Mass: 521.17
• IUPAC Name: [1-(4-nitrophenyl)-3-phenylpyrazol-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
• SMILES: O=C(c1cc(-c2ccccc2)nn1-c1ccc([N+](=O)[O-])cc1)N1CCN(c2cccc(C(F)(F)F)c2)CC1
• InChI: InChI=1S/C27H22F3N5O3/c28-27(29,30)20-7-4-8-23(17-20)32-13-15-33(16-14-32)26(36)25-18-24(19-5-2-1-3-6-19)31-34(25)21-9-11-22(12-10-21)35(37)38/h1-12,17-18H,13-16H2
• InChIKey: XQBGOUYFCZXHFL-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 84.51 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.50
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	0
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-(4-nitrophenyl)-3-phenylpyrazol-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?

The IUPAC name of [1-(4-nitrophenyl)-3-phenylpyrazol-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone (CID 4240570) is [1-(4-nitrophenyl)-3-phenylpyrazol-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone.

What is the SMILES notation for [1-(4-nitrophenyl)-3-phenylpyrazol-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?

The canonical SMILES for [1-(4-nitrophenyl)-3-phenylpyrazol-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone is O=C(c1cc(-c2ccccc2)nn1-c1ccc([N+](=O)[O-])cc1)N1CCN(c2cccc(C(F)(F)F)c2)CC1.

What is the InChIKey of [1-(4-nitrophenyl)-3-phenylpyrazol-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?

The InChIKey is XQBGOUYFCZXHFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F3N5O3/c28-27(29,30)20-7-4-8-23(17-20)32-13-15-33(16-14-32)26(36)25-18-24(19-5-2-1-3-6-19)31-34(25)21-9-11-22(12-10-21)35(37)38/h1-12,17-18H,13-16H2.

What are the key properties of [1-(4-nitrophenyl)-3-phenylpyrazol-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?

[1-(4-nitrophenyl)-3-phenylpyrazol-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone has a molecular weight of 521.50 g/mol, XLogP of 5.43, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(4-nitrophenyl)-3-phenylpyrazol-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone is sourced from PubChem (CID 4240570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).