5-[2-[3-(3-hydroxy-4-methoxyphenyl)-2-(4-nitrophenyl)-3,4-dihydropyrazol-5-yl]ethenyl]-2-methoxyphenol

C25H23N3O6 — CID 54232892

About 5-[2-[3-(3-hydroxy-4-methoxyphenyl)-2-(4-nitrophenyl)-3,4-dihydropyrazol-5-yl]ethenyl]-2-methoxyphenol

5-[2-[3-(3-hydroxy-4-methoxyphenyl)-2-(4-nitrophenyl)-3,4-dihydropyrazol-5-yl]ethenyl]-2-methoxyphenol (PubChem CID 54232892) has the molecular formula C25H23N3O6 and a molecular weight of 461.47 g/mol. Its IUPAC name is 5-[2-[3-(3-hydroxy-4-methoxyphenyl)-2-(4-nitrophenyl)-3,4-dihydropyrazol-5-yl]ethenyl]-2-methoxyphenol.

Molecular Properties

• Compound Name: 5-[2-[3-(3-hydroxy-4-methoxyphenyl)-2-(4-nitrophenyl)-3,4-dihydropyrazol-5-yl]ethenyl]-2-methoxyphenol
• PubChem CID: 54232892
• Molecular Formula: C25H23N3O6
• Molecular Weight: 461.47 g/mol
• Exact Mass: 461.16
• IUPAC Name: 5-[2-[3-(3-hydroxy-4-methoxyphenyl)-2-(4-nitrophenyl)-3,4-dihydropyrazol-5-yl]ethenyl]-2-methoxyphenol
• SMILES: COc1ccc(C=CC2=NN(c3ccc([N+](=O)[O-])cc3)C(c3ccc(OC)c(O)c3)C2)cc1O
• InChI: InChI=1S/C25H23N3O6/c1-33-24-11-4-16(13-22(24)29)3-6-18-15-21(17-5-12-25(34-2)23(30)14-17)27(26-18)19-7-9-20(10-8-19)28(31)32/h3-14,21,29-30H,15H2,1-2H3
• InChIKey: QKMVXJTYELQQSP-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 117.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.47
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	2
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 5-[2-[3-(3-hydroxy-4-methoxyphenyl)-2-(4-nitrophenyl)-3,4-dihydropyrazol-5-yl]ethenyl]-2-methoxyphenol?

The IUPAC name of 5-[2-[3-(3-hydroxy-4-methoxyphenyl)-2-(4-nitrophenyl)-3,4-dihydropyrazol-5-yl]ethenyl]-2-methoxyphenol (CID 54232892) is 5-[2-[3-(3-hydroxy-4-methoxyphenyl)-2-(4-nitrophenyl)-3,4-dihydropyrazol-5-yl]ethenyl]-2-methoxyphenol.

What is the SMILES notation for 5-[2-[3-(3-hydroxy-4-methoxyphenyl)-2-(4-nitrophenyl)-3,4-dihydropyrazol-5-yl]ethenyl]-2-methoxyphenol?

The canonical SMILES for 5-[2-[3-(3-hydroxy-4-methoxyphenyl)-2-(4-nitrophenyl)-3,4-dihydropyrazol-5-yl]ethenyl]-2-methoxyphenol is COc1ccc(C=CC2=NN(c3ccc([N+](=O)[O-])cc3)C(c3ccc(OC)c(O)c3)C2)cc1O.

What is the InChIKey of 5-[2-[3-(3-hydroxy-4-methoxyphenyl)-2-(4-nitrophenyl)-3,4-dihydropyrazol-5-yl]ethenyl]-2-methoxyphenol?

The InChIKey is QKMVXJTYELQQSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O6/c1-33-24-11-4-16(13-22(24)29)3-6-18-15-21(17-5-12-25(34-2)23(30)14-17)27(26-18)19-7-9-20(10-8-19)28(31)32/h3-14,21,29-30H,15H2,1-2H3.

What are the key properties of 5-[2-[3-(3-hydroxy-4-methoxyphenyl)-2-(4-nitrophenyl)-3,4-dihydropyrazol-5-yl]ethenyl]-2-methoxyphenol?

5-[2-[3-(3-hydroxy-4-methoxyphenyl)-2-(4-nitrophenyl)-3,4-dihydropyrazol-5-yl]ethenyl]-2-methoxyphenol has a molecular weight of 461.47 g/mol, XLogP of 5.04, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[3-(3-hydroxy-4-methoxyphenyl)-2-(4-nitrophenyl)-3,4-dihydropyrazol-5-yl]ethenyl]-2-methoxyphenol is sourced from PubChem (CID 54232892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).