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

C22H21N5O2S — CID 4306166

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

4-[(2,5-dimethylphenyl)diazenyl]-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-methyl-1H-pyrazol-3-one (PubChem CID 4306166) has the molecular formula C22H21N5O2S and a molecular weight of 419.51 g/mol. Its IUPAC name is 4-[(2,5-dimethylphenyl)diazenyl]-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-methyl-1H-pyrazol-3-one.

Molecular Properties

• Compound Name: 4-[(2,5-dimethylphenyl)diazenyl]-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-methyl-1H-pyrazol-3-one
• PubChem CID: 4306166
• Molecular Formula: C22H21N5O2S
• Molecular Weight: 419.51 g/mol
• Exact Mass: 419.14
• IUPAC Name: 4-[(2,5-dimethylphenyl)diazenyl]-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-methyl-1H-pyrazol-3-one
• SMILES: COc1ccc(-c2csc(-n3[nH]c(C)c(/N=N/c4cc(C)ccc4C)c3=O)n2)cc1
• InChI: InChI=1S/C22H21N5O2S/c1-13-5-6-14(2)18(11-13)24-25-20-15(3)26-27(21(20)28)22-23-19(12-30-22)16-7-9-17(29-4)10-8-16/h5-12,26H,1-4H3/b25-24+
• InChIKey: OETDZLLLAIGDPL-OCOZRVBESA-N
• XLogP: 5.64
• TPSA: 84.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	419.51
LogP ≤ 5	5.64
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-[(2,5-dimethylphenyl)diazenyl]-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-methyl-1H-pyrazol-3-one?

The IUPAC name of 4-[(2,5-dimethylphenyl)diazenyl]-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-methyl-1H-pyrazol-3-one (CID 4306166) is 4-[(2,5-dimethylphenyl)diazenyl]-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-methyl-1H-pyrazol-3-one.

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

The canonical SMILES for 4-[(2,5-dimethylphenyl)diazenyl]-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-methyl-1H-pyrazol-3-one is COc1ccc(-c2csc(-n3[nH]c(C)c(/N=N/c4cc(C)ccc4C)c3=O)n2)cc1.

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

The InChIKey is OETDZLLLAIGDPL-OCOZRVBESA-N. The full InChI is InChI=1S/C22H21N5O2S/c1-13-5-6-14(2)18(11-13)24-25-20-15(3)26-27(21(20)28)22-23-19(12-30-22)16-7-9-17(29-4)10-8-16/h5-12,26H,1-4H3/b25-24+.

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

4-[(2,5-dimethylphenyl)diazenyl]-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-methyl-1H-pyrazol-3-one has a molecular weight of 419.51 g/mol, XLogP of 5.64, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2,5-dimethylphenyl)diazenyl]-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-methyl-1H-pyrazol-3-one is sourced from PubChem (CID 4306166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).