4-[(4-benzoylphenyl)diazenyl]-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-methyl-4H-pyrazol-3-one

C27H21N5O3S — CID 3106442

About 4-[(4-benzoylphenyl)diazenyl]-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-methyl-4H-pyrazol-3-one

4-[(4-benzoylphenyl)diazenyl]-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-methyl-4H-pyrazol-3-one (PubChem CID 3106442) has the molecular formula C27H21N5O3S and a molecular weight of 495.56 g/mol. Its IUPAC name is 4-[(4-benzoylphenyl)diazenyl]-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-methyl-4H-pyrazol-3-one.

Molecular Properties

• Compound Name: 4-[(4-benzoylphenyl)diazenyl]-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-methyl-4H-pyrazol-3-one
• PubChem CID: 3106442
• Molecular Formula: C27H21N5O3S
• Molecular Weight: 495.56 g/mol
• Exact Mass: 495.14
• IUPAC Name: 4-[(4-benzoylphenyl)diazenyl]-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-methyl-4H-pyrazol-3-one
• SMILES: COc1ccc(-c2csc(N3N=C(C)C(/N=N/c4ccc(C(=O)c5ccccc5)cc4)C3=O)n2)cc1
• InChI: InChI=1S/C27H21N5O3S/c1-17-24(30-29-21-12-8-20(9-13-21)25(33)19-6-4-3-5-7-19)26(34)32(31-17)27-28-23(16-36-27)18-10-14-22(35-2)15-11-18/h3-16,24H,1-2H3/b30-29+
• InChIKey: JSAWHRSWTGSIIM-QVIHXGFCSA-N
• XLogP: 5.92
• TPSA: 96.58 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.56
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-[(4-benzoylphenyl)diazenyl]-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-methyl-4H-pyrazol-3-one?

The IUPAC name of 4-[(4-benzoylphenyl)diazenyl]-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-methyl-4H-pyrazol-3-one (CID 3106442) is 4-[(4-benzoylphenyl)diazenyl]-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-methyl-4H-pyrazol-3-one.

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

The canonical SMILES for 4-[(4-benzoylphenyl)diazenyl]-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-methyl-4H-pyrazol-3-one is COc1ccc(-c2csc(N3N=C(C)C(/N=N/c4ccc(C(=O)c5ccccc5)cc4)C3=O)n2)cc1.

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

The InChIKey is JSAWHRSWTGSIIM-QVIHXGFCSA-N. The full InChI is InChI=1S/C27H21N5O3S/c1-17-24(30-29-21-12-8-20(9-13-21)25(33)19-6-4-3-5-7-19)26(34)32(31-17)27-28-23(16-36-27)18-10-14-22(35-2)15-11-18/h3-16,24H,1-2H3/b30-29+.

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

4-[(4-benzoylphenyl)diazenyl]-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-methyl-4H-pyrazol-3-one has a molecular weight of 495.56 g/mol, XLogP of 5.92, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4-benzoylphenyl)diazenyl]-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-methyl-4H-pyrazol-3-one is sourced from PubChem (CID 3106442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).