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

C19H12Cl2N6O3S — CID 3106412

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

4-[(2,4-dichlorophenyl)diazenyl]-5-methyl-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-4H-pyrazol-3-one (PubChem CID 3106412) has the molecular formula C19H12Cl2N6O3S and a molecular weight of 475.32 g/mol. Its IUPAC name is 4-[(2,4-dichlorophenyl)diazenyl]-5-methyl-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-4H-pyrazol-3-one.

Molecular Properties

• Compound Name: 4-[(2,4-dichlorophenyl)diazenyl]-5-methyl-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-4H-pyrazol-3-one
• PubChem CID: 3106412
• Molecular Formula: C19H12Cl2N6O3S
• Molecular Weight: 475.32 g/mol
• Exact Mass: 474.01
• IUPAC Name: 4-[(2,4-dichlorophenyl)diazenyl]-5-methyl-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-4H-pyrazol-3-one
• SMILES: CC1=NN(c2nc(-c3cccc([N+](=O)[O-])c3)cs2)C(=O)C1/N=N/c1ccc(Cl)cc1Cl
• InChI: InChI=1S/C19H12Cl2N6O3S/c1-10-17(24-23-15-6-5-12(20)8-14(15)21)18(28)26(25-10)19-22-16(9-31-19)11-3-2-4-13(7-11)27(29)30/h2-9,17H,1H3/b24-23+
• InChIKey: ZZCMIKJGLRRABO-WCWDXBQESA-N
• XLogP: 5.90
• TPSA: 113.42 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.32
LogP ≤ 5	5.90
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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-[(2,4-dichlorophenyl)diazenyl]-5-methyl-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-4H-pyrazol-3-one (CID 3106412) is 4-[(2,4-dichlorophenyl)diazenyl]-5-methyl-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-4H-pyrazol-3-one.

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

The canonical SMILES for 4-[(2,4-dichlorophenyl)diazenyl]-5-methyl-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-4H-pyrazol-3-one is CC1=NN(c2nc(-c3cccc([N+](=O)[O-])c3)cs2)C(=O)C1/N=N/c1ccc(Cl)cc1Cl.

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

The InChIKey is ZZCMIKJGLRRABO-WCWDXBQESA-N. The full InChI is InChI=1S/C19H12Cl2N6O3S/c1-10-17(24-23-15-6-5-12(20)8-14(15)21)18(28)26(25-10)19-22-16(9-31-19)11-3-2-4-13(7-11)27(29)30/h2-9,17H,1H3/b24-23+.

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

4-[(2,4-dichlorophenyl)diazenyl]-5-methyl-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-4H-pyrazol-3-one has a molecular weight of 475.32 g/mol, XLogP of 5.90, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2,4-dichlorophenyl)diazenyl]-5-methyl-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-4H-pyrazol-3-one is sourced from PubChem (CID 3106412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).