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

C23H23N5O3S — CID 136941904

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

2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-methyl-4-[(2-propan-2-yloxyphenyl)diazenyl]-1H-pyrazol-3-one (PubChem CID 136941904) has the molecular formula C23H23N5O3S and a molecular weight of 449.54 g/mol. Its IUPAC name is 2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-methyl-4-[(2-propan-2-yloxyphenyl)diazenyl]-1H-pyrazol-3-one.

Molecular Properties

• Compound Name: 2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-methyl-4-[(2-propan-2-yloxyphenyl)diazenyl]-1H-pyrazol-3-one
• PubChem CID: 136941904
• Molecular Formula: C23H23N5O3S
• Molecular Weight: 449.54 g/mol
• Exact Mass: 449.15
• IUPAC Name: 2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-methyl-4-[(2-propan-2-yloxyphenyl)diazenyl]-1H-pyrazol-3-one
• SMILES: COc1ccc(-c2csc(-n3[nH]c(C)c(/N=N/c4ccccc4OC(C)C)c3=O)n2)cc1
• InChI: InChI=1S/C23H23N5O3S/c1-14(2)31-20-8-6-5-7-18(20)25-26-21-15(3)27-28(22(21)29)23-24-19(13-32-23)16-9-11-17(30-4)12-10-16/h5-14,27H,1-4H3/b26-25+
• InChIKey: SUQGXQGSHQGJFP-OCEACIFDSA-N
• XLogP: 5.81
• TPSA: 93.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.54
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	1
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 2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-methyl-4-[(2-propan-2-yloxyphenyl)diazenyl]-1H-pyrazol-3-one?

The IUPAC name of 2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-methyl-4-[(2-propan-2-yloxyphenyl)diazenyl]-1H-pyrazol-3-one (CID 136941904) is 2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-methyl-4-[(2-propan-2-yloxyphenyl)diazenyl]-1H-pyrazol-3-one.

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

The canonical SMILES for 2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-methyl-4-[(2-propan-2-yloxyphenyl)diazenyl]-1H-pyrazol-3-one is COc1ccc(-c2csc(-n3[nH]c(C)c(/N=N/c4ccccc4OC(C)C)c3=O)n2)cc1.

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

The InChIKey is SUQGXQGSHQGJFP-OCEACIFDSA-N. The full InChI is InChI=1S/C23H23N5O3S/c1-14(2)31-20-8-6-5-7-18(20)25-26-21-15(3)27-28(22(21)29)23-24-19(13-32-23)16-9-11-17(30-4)12-10-16/h5-14,27H,1-4H3/b26-25+.

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

2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-methyl-4-[(2-propan-2-yloxyphenyl)diazenyl]-1H-pyrazol-3-one has a molecular weight of 449.54 g/mol, XLogP of 5.81, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-methyl-4-[(2-propan-2-yloxyphenyl)diazenyl]-1H-pyrazol-3-one is sourced from PubChem (CID 136941904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).