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

C27H23N3O5 — CID 143757803

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

2-methoxy-4-[(E)-2-[3-[(E)-2-(3-methoxyphenyl)ethenyl]-1-(4-nitrophenyl)pyrazol-5-yl]ethenyl]phenol (PubChem CID 143757803) has the molecular formula C27H23N3O5 and a molecular weight of 469.50 g/mol. Its IUPAC name is 2-methoxy-4-[(E)-2-[3-[(E)-2-(3-methoxyphenyl)ethenyl]-1-(4-nitrophenyl)pyrazol-5-yl]ethenyl]phenol.

Molecular Properties

• Compound Name: 2-methoxy-4-[(E)-2-[3-[(E)-2-(3-methoxyphenyl)ethenyl]-1-(4-nitrophenyl)pyrazol-5-yl]ethenyl]phenol
• PubChem CID: 143757803
• Molecular Formula: C27H23N3O5
• Molecular Weight: 469.50 g/mol
• Exact Mass: 469.16
• IUPAC Name: 2-methoxy-4-[(E)-2-[3-[(E)-2-(3-methoxyphenyl)ethenyl]-1-(4-nitrophenyl)pyrazol-5-yl]ethenyl]phenol
• SMILES: COc1cccc(/C=C/c2cc(/C=C/c3ccc(O)c(OC)c3)n(-c3ccc([N+](=O)[O-])cc3)n2)c1
• InChI: InChI=1S/C27H23N3O5/c1-34-25-5-3-4-19(16-25)6-9-21-18-24(10-7-20-8-15-26(31)27(17-20)35-2)29(28-21)22-11-13-23(14-12-22)30(32)33/h3-18,31H,1-2H3/b9-6+,10-7+
• InChIKey: CPRADTBHDLGTLH-KZZDLZNXSA-N
• XLogP: 5.84
• TPSA: 99.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.50
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 2-methoxy-4-[(E)-2-[3-[(E)-2-(3-methoxyphenyl)ethenyl]-1-(4-nitrophenyl)pyrazol-5-yl]ethenyl]phenol?

The IUPAC name of 2-methoxy-4-[(E)-2-[3-[(E)-2-(3-methoxyphenyl)ethenyl]-1-(4-nitrophenyl)pyrazol-5-yl]ethenyl]phenol (CID 143757803) is 2-methoxy-4-[(E)-2-[3-[(E)-2-(3-methoxyphenyl)ethenyl]-1-(4-nitrophenyl)pyrazol-5-yl]ethenyl]phenol.

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

The canonical SMILES for 2-methoxy-4-[(E)-2-[3-[(E)-2-(3-methoxyphenyl)ethenyl]-1-(4-nitrophenyl)pyrazol-5-yl]ethenyl]phenol is COc1cccc(/C=C/c2cc(/C=C/c3ccc(O)c(OC)c3)n(-c3ccc([N+](=O)[O-])cc3)n2)c1.

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

The InChIKey is CPRADTBHDLGTLH-KZZDLZNXSA-N. The full InChI is InChI=1S/C27H23N3O5/c1-34-25-5-3-4-19(16-25)6-9-21-18-24(10-7-20-8-15-26(31)27(17-20)35-2)29(28-21)22-11-13-23(14-12-22)30(32)33/h3-18,31H,1-2H3/b9-6+,10-7+.

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

2-methoxy-4-[(E)-2-[3-[(E)-2-(3-methoxyphenyl)ethenyl]-1-(4-nitrophenyl)pyrazol-5-yl]ethenyl]phenol has a molecular weight of 469.50 g/mol, XLogP of 5.84, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxy-4-[(E)-2-[3-[(E)-2-(3-methoxyphenyl)ethenyl]-1-(4-nitrophenyl)pyrazol-5-yl]ethenyl]phenol is sourced from PubChem (CID 143757803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).