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

C27H24FN5O4 — CID 42762222

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

[1-(4-fluorophenyl)-3-(4-nitrophenyl)pyrazol-5-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone (PubChem CID 42762222) has the molecular formula C27H24FN5O4 and a molecular weight of 501.52 g/mol. Its IUPAC name is [1-(4-fluorophenyl)-3-(4-nitrophenyl)pyrazol-5-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [1-(4-fluorophenyl)-3-(4-nitrophenyl)pyrazol-5-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
• PubChem CID: 42762222
• Molecular Formula: C27H24FN5O4
• Molecular Weight: 501.52 g/mol
• Exact Mass: 501.18
• IUPAC Name: [1-(4-fluorophenyl)-3-(4-nitrophenyl)pyrazol-5-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
• SMILES: COc1ccccc1N1CCN(C(=O)c2cc(-c3ccc([N+](=O)[O-])cc3)nn2-c2ccc(F)cc2)CC1
• InChI: InChI=1S/C27H24FN5O4/c1-37-26-5-3-2-4-24(26)30-14-16-31(17-15-30)27(34)25-18-23(19-6-10-22(11-7-19)33(35)36)29-32(25)21-12-8-20(28)9-13-21/h2-13,18H,14-17H2,1H3
• InChIKey: KFILIRPXAPOQHO-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 [1-(4-fluorophenyl)-3-(4-nitrophenyl)pyrazol-5-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone?

The IUPAC name of [1-(4-fluorophenyl)-3-(4-nitrophenyl)pyrazol-5-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone (CID 42762222) is [1-(4-fluorophenyl)-3-(4-nitrophenyl)pyrazol-5-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone.

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

The canonical SMILES for [1-(4-fluorophenyl)-3-(4-nitrophenyl)pyrazol-5-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone is COc1ccccc1N1CCN(C(=O)c2cc(-c3ccc([N+](=O)[O-])cc3)nn2-c2ccc(F)cc2)CC1.

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

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

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

[1-(4-fluorophenyl)-3-(4-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 [1-(4-fluorophenyl)-3-(4-nitrophenyl)pyrazol-5-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 42762222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).