[3-[5-(3,4-dichlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-2-(3-methylphenyl)propanoyl]oxyazanium

C26H24Cl2N3O3+ — CID 147689393

About [3-[5-(3,4-dichlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-2-(3-methylphenyl)propanoyl]oxyazanium

[3-[5-(3,4-dichlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-2-(3-methylphenyl)propanoyl]oxyazanium (PubChem CID 147689393) has the molecular formula C26H24Cl2N3O3+ and a molecular weight of 497.40 g/mol. Its IUPAC name is [3-[5-(3,4-dichlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-2-(3-methylphenyl)propanoyl]oxyazanium.

Molecular Properties

• Compound Name: [3-[5-(3,4-dichlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-2-(3-methylphenyl)propanoyl]oxyazanium
• PubChem CID: 147689393
• Molecular Formula: C26H24Cl2N3O3+
• Molecular Weight: 497.40 g/mol
• Exact Mass: 496.12
• IUPAC Name: [3-[5-(3,4-dichlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-2-(3-methylphenyl)propanoyl]oxyazanium
• SMILES: COc1ccc(-n2nc(CC(C(=O)O[NH3+])c3cccc(C)c3)cc2-c2ccc(Cl)c(Cl)c2)cc1
• InChI: InChI=1S/C26H24Cl2N3O3/c1-16-4-3-5-17(12-16)22(26(32)34-29)14-19-15-25(18-6-11-23(27)24(28)13-18)31(30-19)20-7-9-21(33-2)10-8-20/h3-13,15,22H,14H2,1-2,29H3/q+1
• InChIKey: GQQYIBSQJWRLPE-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 80.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.40
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[5-(3,4-dichlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-2-(3-methylphenyl)propanoyl]oxyazanium?

The IUPAC name of [3-[5-(3,4-dichlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-2-(3-methylphenyl)propanoyl]oxyazanium (CID 147689393) is [3-[5-(3,4-dichlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-2-(3-methylphenyl)propanoyl]oxyazanium.

What is the SMILES notation for [3-[5-(3,4-dichlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-2-(3-methylphenyl)propanoyl]oxyazanium?

The canonical SMILES for [3-[5-(3,4-dichlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-2-(3-methylphenyl)propanoyl]oxyazanium is COc1ccc(-n2nc(CC(C(=O)O[NH3+])c3cccc(C)c3)cc2-c2ccc(Cl)c(Cl)c2)cc1.

What is the InChIKey of [3-[5-(3,4-dichlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-2-(3-methylphenyl)propanoyl]oxyazanium?

The InChIKey is GQQYIBSQJWRLPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24Cl2N3O3/c1-16-4-3-5-17(12-16)22(26(32)34-29)14-19-15-25(18-6-11-23(27)24(28)13-18)31(30-19)20-7-9-21(33-2)10-8-20/h3-13,15,22H,14H2,1-2,29H3/q+1.

What are the key properties of [3-[5-(3,4-dichlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-2-(3-methylphenyl)propanoyl]oxyazanium?

[3-[5-(3,4-dichlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-2-(3-methylphenyl)propanoyl]oxyazanium has a molecular weight of 497.40 g/mol, XLogP of 5.19, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[5-(3,4-dichlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-2-(3-methylphenyl)propanoyl]oxyazanium is sourced from PubChem (CID 147689393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).