4-[(3-bromo-4-methylphenyl)diazenyl]-2-(4-tert-butyl-1,3-thiazol-2-yl)-5-phenyl-1H-pyrazol-3-one

C23H22BrN5OS — CID 3500538

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

4-[(3-bromo-4-methylphenyl)diazenyl]-2-(4-tert-butyl-1,3-thiazol-2-yl)-5-phenyl-1H-pyrazol-3-one (PubChem CID 3500538) has the molecular formula C23H22BrN5OS and a molecular weight of 496.43 g/mol. Its IUPAC name is 4-[(3-bromo-4-methylphenyl)diazenyl]-2-(4-tert-butyl-1,3-thiazol-2-yl)-5-phenyl-1H-pyrazol-3-one.

Molecular Properties

• Compound Name: 4-[(3-bromo-4-methylphenyl)diazenyl]-2-(4-tert-butyl-1,3-thiazol-2-yl)-5-phenyl-1H-pyrazol-3-one
• PubChem CID: 3500538
• Molecular Formula: C23H22BrN5OS
• Molecular Weight: 496.43 g/mol
• Exact Mass: 495.07
• IUPAC Name: 4-[(3-bromo-4-methylphenyl)diazenyl]-2-(4-tert-butyl-1,3-thiazol-2-yl)-5-phenyl-1H-pyrazol-3-one
• SMILES: Cc1ccc(/N=N/c2c(-c3ccccc3)[nH]n(-c3nc(C(C)(C)C)cs3)c2=O)cc1Br
• InChI: InChI=1S/C23H22BrN5OS/c1-14-10-11-16(12-17(14)24)26-27-20-19(15-8-6-5-7-9-15)28-29(21(20)30)22-25-18(13-31-22)23(2,3)4/h5-13,28H,1-4H3/b27-26+
• InChIKey: VTMKOISRVOHWOY-CYYJNZCTSA-N
• XLogP: 7.07
• TPSA: 75.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.43
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-[(3-bromo-4-methylphenyl)diazenyl]-2-(4-tert-butyl-1,3-thiazol-2-yl)-5-phenyl-1H-pyrazol-3-one?

The IUPAC name of 4-[(3-bromo-4-methylphenyl)diazenyl]-2-(4-tert-butyl-1,3-thiazol-2-yl)-5-phenyl-1H-pyrazol-3-one (CID 3500538) is 4-[(3-bromo-4-methylphenyl)diazenyl]-2-(4-tert-butyl-1,3-thiazol-2-yl)-5-phenyl-1H-pyrazol-3-one.

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

The canonical SMILES for 4-[(3-bromo-4-methylphenyl)diazenyl]-2-(4-tert-butyl-1,3-thiazol-2-yl)-5-phenyl-1H-pyrazol-3-one is Cc1ccc(/N=N/c2c(-c3ccccc3)[nH]n(-c3nc(C(C)(C)C)cs3)c2=O)cc1Br.

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

The InChIKey is VTMKOISRVOHWOY-CYYJNZCTSA-N. The full InChI is InChI=1S/C23H22BrN5OS/c1-14-10-11-16(12-17(14)24)26-27-20-19(15-8-6-5-7-9-15)28-29(21(20)30)22-25-18(13-31-22)23(2,3)4/h5-13,28H,1-4H3/b27-26+.

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

4-[(3-bromo-4-methylphenyl)diazenyl]-2-(4-tert-butyl-1,3-thiazol-2-yl)-5-phenyl-1H-pyrazol-3-one has a molecular weight of 496.43 g/mol, XLogP of 7.07, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3-bromo-4-methylphenyl)diazenyl]-2-(4-tert-butyl-1,3-thiazol-2-yl)-5-phenyl-1H-pyrazol-3-one is sourced from PubChem (CID 3500538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).