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

C26H21ClFN5O3 — CID 1053641

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

[1-(2-chlorophenyl)-3-(4-nitrophenyl)pyrazol-5-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone (PubChem CID 1053641) has the molecular formula C26H21ClFN5O3 and a molecular weight of 505.94 g/mol. Its IUPAC name is [1-(2-chlorophenyl)-3-(4-nitrophenyl)pyrazol-5-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [1-(2-chlorophenyl)-3-(4-nitrophenyl)pyrazol-5-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
• PubChem CID: 1053641
• Molecular Formula: C26H21ClFN5O3
• Molecular Weight: 505.94 g/mol
• Exact Mass: 505.13
• IUPAC Name: [1-(2-chlorophenyl)-3-(4-nitrophenyl)pyrazol-5-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
• SMILES: O=C(c1cc(-c2ccc([N+](=O)[O-])cc2)nn1-c1ccccc1Cl)N1CCN(c2ccccc2F)CC1
• InChI: InChI=1S/C26H21ClFN5O3/c27-20-5-1-3-7-23(20)32-25(17-22(29-32)18-9-11-19(12-10-18)33(35)36)26(34)31-15-13-30(14-16-31)24-8-4-2-6-21(24)28/h1-12,17H,13-16H2
• InChIKey: KCIFDPXTGNVCTM-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 84.51 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.94
LogP ≤ 5	5.20
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-(2-chlorophenyl)-3-(4-nitrophenyl)pyrazol-5-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone?

The IUPAC name of [1-(2-chlorophenyl)-3-(4-nitrophenyl)pyrazol-5-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone (CID 1053641) is [1-(2-chlorophenyl)-3-(4-nitrophenyl)pyrazol-5-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone.

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

The canonical SMILES for [1-(2-chlorophenyl)-3-(4-nitrophenyl)pyrazol-5-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone is O=C(c1cc(-c2ccc([N+](=O)[O-])cc2)nn1-c1ccccc1Cl)N1CCN(c2ccccc2F)CC1.

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

The InChIKey is KCIFDPXTGNVCTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClFN5O3/c27-20-5-1-3-7-23(20)32-25(17-22(29-32)18-9-11-19(12-10-18)33(35)36)26(34)31-15-13-30(14-16-31)24-8-4-2-6-21(24)28/h1-12,17H,13-16H2.

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

[1-(2-chlorophenyl)-3-(4-nitrophenyl)pyrazol-5-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone has a molecular weight of 505.94 g/mol, XLogP of 5.20, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(2-chlorophenyl)-3-(4-nitrophenyl)pyrazol-5-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 1053641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).