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

C19H13BrFN5OS — CID 3988169

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

2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-4-[(4-fluorophenyl)diazenyl]-5-methyl-1H-pyrazol-3-one (PubChem CID 3988169) has the molecular formula C19H13BrFN5OS and a molecular weight of 458.32 g/mol. Its IUPAC name is 2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-4-[(4-fluorophenyl)diazenyl]-5-methyl-1H-pyrazol-3-one.

Molecular Properties

• Compound Name: 2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-4-[(4-fluorophenyl)diazenyl]-5-methyl-1H-pyrazol-3-one
• PubChem CID: 3988169
• Molecular Formula: C19H13BrFN5OS
• Molecular Weight: 458.32 g/mol
• Exact Mass: 457.00
• IUPAC Name: 2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-4-[(4-fluorophenyl)diazenyl]-5-methyl-1H-pyrazol-3-one
• SMILES: Cc1[nH]n(-c2nc(-c3ccc(Br)cc3)cs2)c(=O)c1/N=N/c1ccc(F)cc1
• InChI: InChI=1S/C19H13BrFN5OS/c1-11-17(24-23-15-8-6-14(21)7-9-15)18(27)26(25-11)19-22-16(10-28-19)12-2-4-13(20)5-3-12/h2-10,25H,1H3/b24-23+
• InChIKey: TZRKANSPMRTODI-WCWDXBQESA-N
• XLogP: 5.91
• TPSA: 75.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.32
LogP ≤ 5	5.91
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 2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-4-[(4-fluorophenyl)diazenyl]-5-methyl-1H-pyrazol-3-one?

The IUPAC name of 2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-4-[(4-fluorophenyl)diazenyl]-5-methyl-1H-pyrazol-3-one (CID 3988169) is 2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-4-[(4-fluorophenyl)diazenyl]-5-methyl-1H-pyrazol-3-one.

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

The canonical SMILES for 2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-4-[(4-fluorophenyl)diazenyl]-5-methyl-1H-pyrazol-3-one is Cc1[nH]n(-c2nc(-c3ccc(Br)cc3)cs2)c(=O)c1/N=N/c1ccc(F)cc1.

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

The InChIKey is TZRKANSPMRTODI-WCWDXBQESA-N. The full InChI is InChI=1S/C19H13BrFN5OS/c1-11-17(24-23-15-8-6-14(21)7-9-15)18(27)26(25-11)19-22-16(10-28-19)12-2-4-13(20)5-3-12/h2-10,25H,1H3/b24-23+.

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

2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-4-[(4-fluorophenyl)diazenyl]-5-methyl-1H-pyrazol-3-one has a molecular weight of 458.32 g/mol, XLogP of 5.91, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-4-[(4-fluorophenyl)diazenyl]-5-methyl-1H-pyrazol-3-one is sourced from PubChem (CID 3988169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).