4-[(3-bromo-4-methylphenyl)diazenyl]-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-phenyl-1H-pyrazol-3-one

C26H20BrN5O2S — CID 3332411

About 4-[(3-bromo-4-methylphenyl)diazenyl]-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-phenyl-1H-pyrazol-3-one

4-[(3-bromo-4-methylphenyl)diazenyl]-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-phenyl-1H-pyrazol-3-one (PubChem CID 3332411) has the molecular formula C26H20BrN5O2S and a molecular weight of 546.45 g/mol. Its IUPAC name is 4-[(3-bromo-4-methylphenyl)diazenyl]-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-phenyl-1H-pyrazol-3-one.

Molecular Properties

• Compound Name: 4-[(3-bromo-4-methylphenyl)diazenyl]-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-phenyl-1H-pyrazol-3-one
• PubChem CID: 3332411
• Molecular Formula: C26H20BrN5O2S
• Molecular Weight: 546.45 g/mol
• Exact Mass: 545.05
• IUPAC Name: 4-[(3-bromo-4-methylphenyl)diazenyl]-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-phenyl-1H-pyrazol-3-one
• SMILES: COc1ccc(-c2csc(-n3[nH]c(-c4ccccc4)c(/N=N/c4ccc(C)c(Br)c4)c3=O)n2)cc1
• InChI: InChI=1S/C26H20BrN5O2S/c1-16-8-11-19(14-21(16)27)29-30-24-23(18-6-4-3-5-7-18)31-32(25(24)33)26-28-22(15-35-26)17-9-12-20(34-2)13-10-17/h3-15,31H,1-2H3/b30-29+
• InChIKey: OWUPUTSEKYZOIA-QVIHXGFCSA-N
• XLogP: 7.45
• TPSA: 84.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.45
LogP ≤ 5	7.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromo-4-methylphenyl)diazenyl]-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-phenyl-1H-pyrazol-3-one?

The IUPAC name of 4-[(3-bromo-4-methylphenyl)diazenyl]-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-phenyl-1H-pyrazol-3-one (CID 3332411) is 4-[(3-bromo-4-methylphenyl)diazenyl]-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-phenyl-1H-pyrazol-3-one.

What is the SMILES notation for 4-[(3-bromo-4-methylphenyl)diazenyl]-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-phenyl-1H-pyrazol-3-one?

The canonical SMILES for 4-[(3-bromo-4-methylphenyl)diazenyl]-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-phenyl-1H-pyrazol-3-one is COc1ccc(-c2csc(-n3[nH]c(-c4ccccc4)c(/N=N/c4ccc(C)c(Br)c4)c3=O)n2)cc1.

What is the InChIKey of 4-[(3-bromo-4-methylphenyl)diazenyl]-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-phenyl-1H-pyrazol-3-one?

The InChIKey is OWUPUTSEKYZOIA-QVIHXGFCSA-N. The full InChI is InChI=1S/C26H20BrN5O2S/c1-16-8-11-19(14-21(16)27)29-30-24-23(18-6-4-3-5-7-18)31-32(25(24)33)26-28-22(15-35-26)17-9-12-20(34-2)13-10-17/h3-15,31H,1-2H3/b30-29+.

What are the key properties of 4-[(3-bromo-4-methylphenyl)diazenyl]-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-phenyl-1H-pyrazol-3-one?

4-[(3-bromo-4-methylphenyl)diazenyl]-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-phenyl-1H-pyrazol-3-one has a molecular weight of 546.45 g/mol, XLogP of 7.45, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3-bromo-4-methylphenyl)diazenyl]-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-phenyl-1H-pyrazol-3-one is sourced from PubChem (CID 3332411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).