4-[(E)-2-[3-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-1-(4-nitrophenyl)pyrazol-5-yl]ethenyl]-2-methoxyphenol

C27H23N3O6 — CID 136505159

About 4-[(E)-2-[3-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-1-(4-nitrophenyl)pyrazol-5-yl]ethenyl]-2-methoxyphenol

4-[(E)-2-[3-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-1-(4-nitrophenyl)pyrazol-5-yl]ethenyl]-2-methoxyphenol (PubChem CID 136505159) has the molecular formula C27H23N3O6 and a molecular weight of 485.50 g/mol. Its IUPAC name is 4-[(E)-2-[3-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-1-(4-nitrophenyl)pyrazol-5-yl]ethenyl]-2-methoxyphenol.

Molecular Properties

• Compound Name: 4-[(E)-2-[3-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-1-(4-nitrophenyl)pyrazol-5-yl]ethenyl]-2-methoxyphenol
• PubChem CID: 136505159
• Molecular Formula: C27H23N3O6
• Molecular Weight: 485.50 g/mol
• Exact Mass: 485.16
• IUPAC Name: 4-[(E)-2-[3-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-1-(4-nitrophenyl)pyrazol-5-yl]ethenyl]-2-methoxyphenol
• SMILES: COc1cc(/C=C/c2cc(/C=C/c3ccc(O)c(OC)c3)n(-c3ccc([N+](=O)[O-])cc3)n2)ccc1O
• InChI: InChI=1S/C27H23N3O6/c1-35-26-15-18(5-13-24(26)31)3-7-20-17-23(8-4-19-6-14-25(32)27(16-19)36-2)29(28-20)21-9-11-22(12-10-21)30(33)34/h3-17,31-32H,1-2H3/b7-3+,8-4+
• InChIKey: WJZQXHVGEHXCJZ-FCXRPNKRSA-N
• XLogP: 5.55
• TPSA: 119.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.50
LogP ≤ 5	5.55
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 4-[(E)-2-[3-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-1-(4-nitrophenyl)pyrazol-5-yl]ethenyl]-2-methoxyphenol?

The IUPAC name of 4-[(E)-2-[3-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-1-(4-nitrophenyl)pyrazol-5-yl]ethenyl]-2-methoxyphenol (CID 136505159) is 4-[(E)-2-[3-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-1-(4-nitrophenyl)pyrazol-5-yl]ethenyl]-2-methoxyphenol.

What is the SMILES notation for 4-[(E)-2-[3-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-1-(4-nitrophenyl)pyrazol-5-yl]ethenyl]-2-methoxyphenol?

The canonical SMILES for 4-[(E)-2-[3-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-1-(4-nitrophenyl)pyrazol-5-yl]ethenyl]-2-methoxyphenol is COc1cc(/C=C/c2cc(/C=C/c3ccc(O)c(OC)c3)n(-c3ccc([N+](=O)[O-])cc3)n2)ccc1O.

What is the InChIKey of 4-[(E)-2-[3-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-1-(4-nitrophenyl)pyrazol-5-yl]ethenyl]-2-methoxyphenol?

The InChIKey is WJZQXHVGEHXCJZ-FCXRPNKRSA-N. The full InChI is InChI=1S/C27H23N3O6/c1-35-26-15-18(5-13-24(26)31)3-7-20-17-23(8-4-19-6-14-25(32)27(16-19)36-2)29(28-20)21-9-11-22(12-10-21)30(33)34/h3-17,31-32H,1-2H3/b7-3+,8-4+.

What are the key properties of 4-[(E)-2-[3-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-1-(4-nitrophenyl)pyrazol-5-yl]ethenyl]-2-methoxyphenol?

4-[(E)-2-[3-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-1-(4-nitrophenyl)pyrazol-5-yl]ethenyl]-2-methoxyphenol has a molecular weight of 485.50 g/mol, XLogP of 5.55, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(E)-2-[3-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-1-(4-nitrophenyl)pyrazol-5-yl]ethenyl]-2-methoxyphenol is sourced from PubChem (CID 136505159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).