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

C27H20ClN5O3S — CID 3106438

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

4-[(2-benzoyl-4-chlorophenyl)diazenyl]-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-methyl-4H-pyrazol-3-one (PubChem CID 3106438) has the molecular formula C27H20ClN5O3S and a molecular weight of 530.01 g/mol. Its IUPAC name is 4-[(2-benzoyl-4-chlorophenyl)diazenyl]-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-methyl-4H-pyrazol-3-one.

Molecular Properties

• Compound Name: 4-[(2-benzoyl-4-chlorophenyl)diazenyl]-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-methyl-4H-pyrazol-3-one
• PubChem CID: 3106438
• Molecular Formula: C27H20ClN5O3S
• Molecular Weight: 530.01 g/mol
• Exact Mass: 529.10
• IUPAC Name: 4-[(2-benzoyl-4-chlorophenyl)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(Cl)cc4C(=O)c4ccccc4)C3=O)n2)cc1
• InChI: InChI=1S/C27H20ClN5O3S/c1-16-24(31-30-22-13-10-19(28)14-21(22)25(34)18-6-4-3-5-7-18)26(35)33(32-16)27-29-23(15-37-27)17-8-11-20(36-2)12-9-17/h3-15,24H,1-2H3/b31-30+
• InChIKey: RFQVJOJWZRZSMN-NVQSTNCTSA-N
• XLogP: 6.58
• TPSA: 96.58 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.01
LogP ≤ 5	6.58
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-[(2-benzoyl-4-chlorophenyl)diazenyl]-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-methyl-4H-pyrazol-3-one?

The IUPAC name of 4-[(2-benzoyl-4-chlorophenyl)diazenyl]-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-methyl-4H-pyrazol-3-one (CID 3106438) is 4-[(2-benzoyl-4-chlorophenyl)diazenyl]-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-methyl-4H-pyrazol-3-one.

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

The canonical SMILES for 4-[(2-benzoyl-4-chlorophenyl)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(Cl)cc4C(=O)c4ccccc4)C3=O)n2)cc1.

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

The InChIKey is RFQVJOJWZRZSMN-NVQSTNCTSA-N. The full InChI is InChI=1S/C27H20ClN5O3S/c1-16-24(31-30-22-13-10-19(28)14-21(22)25(34)18-6-4-3-5-7-18)26(35)33(32-16)27-29-23(15-37-27)17-8-11-20(36-2)12-9-17/h3-15,24H,1-2H3/b31-30+.

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

4-[(2-benzoyl-4-chlorophenyl)diazenyl]-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-methyl-4H-pyrazol-3-one has a molecular weight of 530.01 g/mol, XLogP of 6.58, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2-benzoyl-4-chlorophenyl)diazenyl]-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-methyl-4H-pyrazol-3-one is sourced from PubChem (CID 3106438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).