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

C22H21N5OS — CID 3930360

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

4-[(2,3-dimethylphenyl)diazenyl]-5-methyl-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-1H-pyrazol-3-one (PubChem CID 3930360) has the molecular formula C22H21N5OS and a molecular weight of 403.51 g/mol. Its IUPAC name is 4-[(2,3-dimethylphenyl)diazenyl]-5-methyl-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-1H-pyrazol-3-one.

Molecular Properties

• Compound Name: 4-[(2,3-dimethylphenyl)diazenyl]-5-methyl-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-1H-pyrazol-3-one
• PubChem CID: 3930360
• Molecular Formula: C22H21N5OS
• Molecular Weight: 403.51 g/mol
• Exact Mass: 403.15
• IUPAC Name: 4-[(2,3-dimethylphenyl)diazenyl]-5-methyl-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-1H-pyrazol-3-one
• SMILES: Cc1ccc(-c2csc(-n3[nH]c(C)c(/N=N/c4cccc(C)c4C)c3=O)n2)cc1
• InChI: InChI=1S/C22H21N5OS/c1-13-8-10-17(11-9-13)19-12-29-22(23-19)27-21(28)20(16(4)26-27)25-24-18-7-5-6-14(2)15(18)3/h5-12,26H,1-4H3/b25-24+
• InChIKey: RAZPKONZRSQODT-OCOZRVBESA-N
• XLogP: 5.94
• TPSA: 75.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	403.51
LogP ≤ 5	5.94
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-[(2,3-dimethylphenyl)diazenyl]-5-methyl-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-1H-pyrazol-3-one?

The IUPAC name of 4-[(2,3-dimethylphenyl)diazenyl]-5-methyl-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-1H-pyrazol-3-one (CID 3930360) is 4-[(2,3-dimethylphenyl)diazenyl]-5-methyl-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-1H-pyrazol-3-one.

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

The canonical SMILES for 4-[(2,3-dimethylphenyl)diazenyl]-5-methyl-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-1H-pyrazol-3-one is Cc1ccc(-c2csc(-n3[nH]c(C)c(/N=N/c4cccc(C)c4C)c3=O)n2)cc1.

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

The InChIKey is RAZPKONZRSQODT-OCOZRVBESA-N. The full InChI is InChI=1S/C22H21N5OS/c1-13-8-10-17(11-9-13)19-12-29-22(23-19)27-21(28)20(16(4)26-27)25-24-18-7-5-6-14(2)15(18)3/h5-12,26H,1-4H3/b25-24+.

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

4-[(2,3-dimethylphenyl)diazenyl]-5-methyl-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-1H-pyrazol-3-one has a molecular weight of 403.51 g/mol, XLogP of 5.94, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2,3-dimethylphenyl)diazenyl]-5-methyl-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-1H-pyrazol-3-one is sourced from PubChem (CID 3930360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).