[2-[2-benzoyl-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]-5-methoxyphenyl] benzoate

C32H28N2O6 — CID 3278568

About [2-[2-benzoyl-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]-5-methoxyphenyl] benzoate

[2-[2-benzoyl-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]-5-methoxyphenyl] benzoate (PubChem CID 3278568) has the molecular formula C32H28N2O6 and a molecular weight of 536.58 g/mol. Its IUPAC name is [2-[2-benzoyl-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]-5-methoxyphenyl] benzoate.

Molecular Properties

• Compound Name: [2-[2-benzoyl-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]-5-methoxyphenyl] benzoate
• PubChem CID: 3278568
• Molecular Formula: C32H28N2O6
• Molecular Weight: 536.58 g/mol
• Exact Mass: 536.19
• IUPAC Name: [2-[2-benzoyl-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]-5-methoxyphenyl] benzoate
• SMILES: COc1ccc(C2=NN(C(=O)c3ccccc3)C(c3ccc(OC)c(OC)c3)C2)c(OC(=O)c2ccccc2)c1
• InChI: InChI=1S/C32H28N2O6/c1-37-24-15-16-25(29(19-24)40-32(36)22-12-8-5-9-13-22)26-20-27(23-14-17-28(38-2)30(18-23)39-3)34(33-26)31(35)21-10-6-4-7-11-21/h4-19,27H,20H2,1-3H3
• InChIKey: ZBSCQHJPWOLOPE-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 86.66 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.58
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[2-benzoyl-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]-5-methoxyphenyl] benzoate?

The IUPAC name of [2-[2-benzoyl-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]-5-methoxyphenyl] benzoate (CID 3278568) is [2-[2-benzoyl-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]-5-methoxyphenyl] benzoate.

What is the SMILES notation for [2-[2-benzoyl-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]-5-methoxyphenyl] benzoate?

The canonical SMILES for [2-[2-benzoyl-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]-5-methoxyphenyl] benzoate is COc1ccc(C2=NN(C(=O)c3ccccc3)C(c3ccc(OC)c(OC)c3)C2)c(OC(=O)c2ccccc2)c1.

What is the InChIKey of [2-[2-benzoyl-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]-5-methoxyphenyl] benzoate?

The InChIKey is ZBSCQHJPWOLOPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28N2O6/c1-37-24-15-16-25(29(19-24)40-32(36)22-12-8-5-9-13-22)26-20-27(23-14-17-28(38-2)30(18-23)39-3)34(33-26)31(35)21-10-6-4-7-11-21/h4-19,27H,20H2,1-3H3.

What are the key properties of [2-[2-benzoyl-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]-5-methoxyphenyl] benzoate?

[2-[2-benzoyl-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]-5-methoxyphenyl] benzoate has a molecular weight of 536.58 g/mol, XLogP of 5.92, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-benzoyl-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]-5-methoxyphenyl] benzoate is sourced from PubChem (CID 3278568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).