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

C29H29N5O6 — CID 4010271

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

[3-(2,4-dimethoxyphenyl)-1-(4-methoxyphenyl)pyrazol-5-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone (PubChem CID 4010271) has the molecular formula C29H29N5O6 and a molecular weight of 543.58 g/mol. Its IUPAC name is [3-(2,4-dimethoxyphenyl)-1-(4-methoxyphenyl)pyrazol-5-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [3-(2,4-dimethoxyphenyl)-1-(4-methoxyphenyl)pyrazol-5-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
• PubChem CID: 4010271
• Molecular Formula: C29H29N5O6
• Molecular Weight: 543.58 g/mol
• Exact Mass: 543.21
• IUPAC Name: [3-(2,4-dimethoxyphenyl)-1-(4-methoxyphenyl)pyrazol-5-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
• SMILES: COc1ccc(-n2nc(-c3ccc(OC)cc3OC)cc2C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1
• InChI: InChI=1S/C29H29N5O6/c1-38-23-10-8-21(9-11-23)33-27(19-26(30-33)25-13-12-24(39-2)18-28(25)40-3)29(35)32-16-14-31(15-17-32)20-4-6-22(7-5-20)34(36)37/h4-13,18-19H,14-17H2,1-3H3
• InChIKey: HRYFMVCJRGCERQ-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 112.20 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.58
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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-(2,4-dimethoxyphenyl)-1-(4-methoxyphenyl)pyrazol-5-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone?

The IUPAC name of [3-(2,4-dimethoxyphenyl)-1-(4-methoxyphenyl)pyrazol-5-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone (CID 4010271) is [3-(2,4-dimethoxyphenyl)-1-(4-methoxyphenyl)pyrazol-5-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone.

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

The canonical SMILES for [3-(2,4-dimethoxyphenyl)-1-(4-methoxyphenyl)pyrazol-5-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone is COc1ccc(-n2nc(-c3ccc(OC)cc3OC)cc2C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1.

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

The InChIKey is HRYFMVCJRGCERQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N5O6/c1-38-23-10-8-21(9-11-23)33-27(19-26(30-33)25-13-12-24(39-2)18-28(25)40-3)29(35)32-16-14-31(15-17-32)20-4-6-22(7-5-20)34(36)37/h4-13,18-19H,14-17H2,1-3H3.

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

[3-(2,4-dimethoxyphenyl)-1-(4-methoxyphenyl)pyrazol-5-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone has a molecular weight of 543.58 g/mol, XLogP of 4.44, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(2,4-dimethoxyphenyl)-1-(4-methoxyphenyl)pyrazol-5-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 4010271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).