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

C21H19N5OS — CID 2838131

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

4-[(2,4-dimethylphenyl)diazenyl]-5-methyl-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-3-one (PubChem CID 2838131) has the molecular formula C21H19N5OS and a molecular weight of 389.48 g/mol. Its IUPAC name is 4-[(2,4-dimethylphenyl)diazenyl]-5-methyl-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-3-one.

Molecular Properties

• Compound Name: 4-[(2,4-dimethylphenyl)diazenyl]-5-methyl-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-3-one
• PubChem CID: 2838131
• Molecular Formula: C21H19N5OS
• Molecular Weight: 389.48 g/mol
• Exact Mass: 389.13
• IUPAC Name: 4-[(2,4-dimethylphenyl)diazenyl]-5-methyl-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-3-one
• SMILES: Cc1ccc(/N=N/c2c(C)[nH]n(-c3nc(-c4ccccc4)cs3)c2=O)c(C)c1
• InChI: InChI=1S/C21H19N5OS/c1-13-9-10-17(14(2)11-13)23-24-19-15(3)25-26(20(19)27)21-22-18(12-28-21)16-7-5-4-6-8-16/h4-12,25H,1-3H3/b24-23+
• InChIKey: GLTVDEAHJVGOOJ-WCWDXBQESA-N
• XLogP: 5.63
• TPSA: 75.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	389.48
LogP ≤ 5	5.63
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'}

Frequently Asked Questions

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

The IUPAC name of 4-[(2,4-dimethylphenyl)diazenyl]-5-methyl-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-3-one (CID 2838131) is 4-[(2,4-dimethylphenyl)diazenyl]-5-methyl-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-3-one.

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

The canonical SMILES for 4-[(2,4-dimethylphenyl)diazenyl]-5-methyl-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-3-one is Cc1ccc(/N=N/c2c(C)[nH]n(-c3nc(-c4ccccc4)cs3)c2=O)c(C)c1.

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

The InChIKey is GLTVDEAHJVGOOJ-WCWDXBQESA-N. The full InChI is InChI=1S/C21H19N5OS/c1-13-9-10-17(14(2)11-13)23-24-19-15(3)25-26(20(19)27)21-22-18(12-28-21)16-7-5-4-6-8-16/h4-12,25H,1-3H3/b24-23+.

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

4-[(2,4-dimethylphenyl)diazenyl]-5-methyl-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-3-one has a molecular weight of 389.48 g/mol, XLogP of 5.63, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2,4-dimethylphenyl)diazenyl]-5-methyl-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-3-one is sourced from PubChem (CID 2838131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).