4-[[5-(3,4-dichlorophenyl)-3-(4-methoxyphenyl)pyrazol-1-yl]methyl]-N-[2-(methyldiazenyl)-2-methyliminoethyl]benzamide

C28H26Cl2N6O2 — CID 67489725

About 4-[[5-(3,4-dichlorophenyl)-3-(4-methoxyphenyl)pyrazol-1-yl]methyl]-N-[2-(methyldiazenyl)-2-methyliminoethyl]benzamide

4-[[5-(3,4-dichlorophenyl)-3-(4-methoxyphenyl)pyrazol-1-yl]methyl]-N-[2-(methyldiazenyl)-2-methyliminoethyl]benzamide (PubChem CID 67489725) has the molecular formula C28H26Cl2N6O2 and a molecular weight of 549.46 g/mol. Its IUPAC name is 4-[[5-(3,4-dichlorophenyl)-3-(4-methoxyphenyl)pyrazol-1-yl]methyl]-N-[2-(methyldiazenyl)-2-methyliminoethyl]benzamide.

Molecular Properties

• Compound Name: 4-[[5-(3,4-dichlorophenyl)-3-(4-methoxyphenyl)pyrazol-1-yl]methyl]-N-[2-(methyldiazenyl)-2-methyliminoethyl]benzamide
• PubChem CID: 67489725
• Molecular Formula: C28H26Cl2N6O2
• Molecular Weight: 549.46 g/mol
• Exact Mass: 548.15
• IUPAC Name: 4-[[5-(3,4-dichlorophenyl)-3-(4-methoxyphenyl)pyrazol-1-yl]methyl]-N-[2-(methyldiazenyl)-2-methyliminoethyl]benzamide
• SMILES: C/N=C(CNC(=O)c1ccc(Cn2nc(-c3ccc(OC)cc3)cc2-c2ccc(Cl)c(Cl)c2)cc1)\N=N\C
• InChI: InChI=1S/C28H26Cl2N6O2/c1-31-27(34-32-2)16-33-28(37)20-6-4-18(5-7-20)17-36-26(21-10-13-23(29)24(30)14-21)15-25(35-36)19-8-11-22(38-3)12-9-19/h4-15H,16-17H2,1-3H3,(H,33,37)/b31-27-,34-32+
• InChIKey: VYKRGSBFLZYKKP-CQCFJNRKSA-N
• XLogP: 6.42
• TPSA: 93.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.46
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(3,4-dichlorophenyl)-3-(4-methoxyphenyl)pyrazol-1-yl]methyl]-N-[2-(methyldiazenyl)-2-methyliminoethyl]benzamide?

The IUPAC name of 4-[[5-(3,4-dichlorophenyl)-3-(4-methoxyphenyl)pyrazol-1-yl]methyl]-N-[2-(methyldiazenyl)-2-methyliminoethyl]benzamide (CID 67489725) is 4-[[5-(3,4-dichlorophenyl)-3-(4-methoxyphenyl)pyrazol-1-yl]methyl]-N-[2-(methyldiazenyl)-2-methyliminoethyl]benzamide.

What is the SMILES notation for 4-[[5-(3,4-dichlorophenyl)-3-(4-methoxyphenyl)pyrazol-1-yl]methyl]-N-[2-(methyldiazenyl)-2-methyliminoethyl]benzamide?

The canonical SMILES for 4-[[5-(3,4-dichlorophenyl)-3-(4-methoxyphenyl)pyrazol-1-yl]methyl]-N-[2-(methyldiazenyl)-2-methyliminoethyl]benzamide is C/N=C(CNC(=O)c1ccc(Cn2nc(-c3ccc(OC)cc3)cc2-c2ccc(Cl)c(Cl)c2)cc1)\N=N\C.

What is the InChIKey of 4-[[5-(3,4-dichlorophenyl)-3-(4-methoxyphenyl)pyrazol-1-yl]methyl]-N-[2-(methyldiazenyl)-2-methyliminoethyl]benzamide?

The InChIKey is VYKRGSBFLZYKKP-CQCFJNRKSA-N. The full InChI is InChI=1S/C28H26Cl2N6O2/c1-31-27(34-32-2)16-33-28(37)20-6-4-18(5-7-20)17-36-26(21-10-13-23(29)24(30)14-21)15-25(35-36)19-8-11-22(38-3)12-9-19/h4-15H,16-17H2,1-3H3,(H,33,37)/b31-27-,34-32+.

What are the key properties of 4-[[5-(3,4-dichlorophenyl)-3-(4-methoxyphenyl)pyrazol-1-yl]methyl]-N-[2-(methyldiazenyl)-2-methyliminoethyl]benzamide?

4-[[5-(3,4-dichlorophenyl)-3-(4-methoxyphenyl)pyrazol-1-yl]methyl]-N-[2-(methyldiazenyl)-2-methyliminoethyl]benzamide has a molecular weight of 549.46 g/mol, XLogP of 6.42, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-(3,4-dichlorophenyl)-3-(4-methoxyphenyl)pyrazol-1-yl]methyl]-N-[2-(methyldiazenyl)-2-methyliminoethyl]benzamide is sourced from PubChem (CID 67489725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).