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

C20H15BrN6O3S — CID 2857581

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

4-[(3-bromo-4-methylphenyl)diazenyl]-5-methyl-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-4H-pyrazol-3-one (PubChem CID 2857581) has the molecular formula C20H15BrN6O3S and a molecular weight of 499.35 g/mol. Its IUPAC name is 4-[(3-bromo-4-methylphenyl)diazenyl]-5-methyl-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-4H-pyrazol-3-one.

Molecular Properties

• Compound Name: 4-[(3-bromo-4-methylphenyl)diazenyl]-5-methyl-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-4H-pyrazol-3-one
• PubChem CID: 2857581
• Molecular Formula: C20H15BrN6O3S
• Molecular Weight: 499.35 g/mol
• Exact Mass: 498.01
• IUPAC Name: 4-[(3-bromo-4-methylphenyl)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(C)c(Br)c1
• InChI: InChI=1S/C20H15BrN6O3S/c1-11-6-7-14(9-16(11)21)23-24-18-12(2)25-26(19(18)28)20-22-17(10-31-20)13-4-3-5-15(8-13)27(29)30/h3-10,18H,1-2H3/b24-23+
• InChIKey: BNUWUJJQRURBKS-WCWDXBQESA-N
• XLogP: 5.66
• 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	499.35
LogP ≤ 5	5.66
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-[(3-bromo-4-methylphenyl)diazenyl]-5-methyl-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-4H-pyrazol-3-one?

The IUPAC name of 4-[(3-bromo-4-methylphenyl)diazenyl]-5-methyl-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-4H-pyrazol-3-one (CID 2857581) is 4-[(3-bromo-4-methylphenyl)diazenyl]-5-methyl-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-4H-pyrazol-3-one.

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

The canonical SMILES for 4-[(3-bromo-4-methylphenyl)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(C)c(Br)c1.

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

The InChIKey is BNUWUJJQRURBKS-WCWDXBQESA-N. The full InChI is InChI=1S/C20H15BrN6O3S/c1-11-6-7-14(9-16(11)21)23-24-18-12(2)25-26(19(18)28)20-22-17(10-31-20)13-4-3-5-15(8-13)27(29)30/h3-10,18H,1-2H3/b24-23+.

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

4-[(3-bromo-4-methylphenyl)diazenyl]-5-methyl-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-4H-pyrazol-3-one has a molecular weight of 499.35 g/mol, XLogP of 5.66, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3-bromo-4-methylphenyl)diazenyl]-5-methyl-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-4H-pyrazol-3-one is sourced from PubChem (CID 2857581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).