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

C28H26ClN5O5 — CID 3410108

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

[4-(2-chlorophenyl)piperazin-1-yl]-[3-(2,4-dimethoxyphenyl)-1-(4-nitrophenyl)pyrazol-5-yl]methanone (PubChem CID 3410108) has the molecular formula C28H26ClN5O5 and a molecular weight of 548.00 g/mol. Its IUPAC name is [4-(2-chlorophenyl)piperazin-1-yl]-[3-(2,4-dimethoxyphenyl)-1-(4-nitrophenyl)pyrazol-5-yl]methanone.

Molecular Properties

• Compound Name: [4-(2-chlorophenyl)piperazin-1-yl]-[3-(2,4-dimethoxyphenyl)-1-(4-nitrophenyl)pyrazol-5-yl]methanone
• PubChem CID: 3410108
• Molecular Formula: C28H26ClN5O5
• Molecular Weight: 548.00 g/mol
• Exact Mass: 547.16
• IUPAC Name: [4-(2-chlorophenyl)piperazin-1-yl]-[3-(2,4-dimethoxyphenyl)-1-(4-nitrophenyl)pyrazol-5-yl]methanone
• SMILES: COc1ccc(-c2cc(C(=O)N3CCN(c4ccccc4Cl)CC3)n(-c3ccc([N+](=O)[O-])cc3)n2)c(OC)c1
• InChI: InChI=1S/C28H26ClN5O5/c1-38-21-11-12-22(27(17-21)39-2)24-18-26(33(30-24)19-7-9-20(10-8-19)34(36)37)28(35)32-15-13-31(14-16-32)25-6-4-3-5-23(25)29/h3-12,17-18H,13-16H2,1-2H3
• InChIKey: PLEIKKITPLQEJR-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 102.97 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.00
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of [4-(2-chlorophenyl)piperazin-1-yl]-[3-(2,4-dimethoxyphenyl)-1-(4-nitrophenyl)pyrazol-5-yl]methanone (CID 3410108) is [4-(2-chlorophenyl)piperazin-1-yl]-[3-(2,4-dimethoxyphenyl)-1-(4-nitrophenyl)pyrazol-5-yl]methanone.

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

The canonical SMILES for [4-(2-chlorophenyl)piperazin-1-yl]-[3-(2,4-dimethoxyphenyl)-1-(4-nitrophenyl)pyrazol-5-yl]methanone is COc1ccc(-c2cc(C(=O)N3CCN(c4ccccc4Cl)CC3)n(-c3ccc([N+](=O)[O-])cc3)n2)c(OC)c1.

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

The InChIKey is PLEIKKITPLQEJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClN5O5/c1-38-21-11-12-22(27(17-21)39-2)24-18-26(33(30-24)19-7-9-20(10-8-19)34(36)37)28(35)32-15-13-31(14-16-32)25-6-4-3-5-23(25)29/h3-12,17-18H,13-16H2,1-2H3.

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

[4-(2-chlorophenyl)piperazin-1-yl]-[3-(2,4-dimethoxyphenyl)-1-(4-nitrophenyl)pyrazol-5-yl]methanone has a molecular weight of 548.00 g/mol, XLogP of 5.08, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(2-chlorophenyl)piperazin-1-yl]-[3-(2,4-dimethoxyphenyl)-1-(4-nitrophenyl)pyrazol-5-yl]methanone is sourced from PubChem (CID 3410108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).