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

C25H17BrN6O4S — CID 3298903

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

4-[(2-bromophenyl)diazenyl]-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-(4-nitrophenyl)-1H-pyrazol-3-one (PubChem CID 3298903) has the molecular formula C25H17BrN6O4S and a molecular weight of 577.42 g/mol. Its IUPAC name is 4-[(2-bromophenyl)diazenyl]-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-(4-nitrophenyl)-1H-pyrazol-3-one.

Molecular Properties

• Compound Name: 4-[(2-bromophenyl)diazenyl]-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-(4-nitrophenyl)-1H-pyrazol-3-one
• PubChem CID: 3298903
• Molecular Formula: C25H17BrN6O4S
• Molecular Weight: 577.42 g/mol
• Exact Mass: 576.02
• IUPAC Name: 4-[(2-bromophenyl)diazenyl]-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-(4-nitrophenyl)-1H-pyrazol-3-one
• SMILES: COc1ccc(-c2csc(-n3[nH]c(-c4ccc([N+](=O)[O-])cc4)c(/N=N/c4ccccc4Br)c3=O)n2)cc1
• InChI: InChI=1S/C25H17BrN6O4S/c1-36-18-12-8-15(9-13-18)21-14-37-25(27-21)31-24(33)23(29-28-20-5-3-2-4-19(20)26)22(30-31)16-6-10-17(11-7-16)32(34)35/h2-14,30H,1H3/b29-28+
• InChIKey: BILPENBWYHCPLM-ZQHSETAFSA-N
• XLogP: 7.05
• TPSA: 127.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.42
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-bromophenyl)diazenyl]-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-(4-nitrophenyl)-1H-pyrazol-3-one?

The IUPAC name of 4-[(2-bromophenyl)diazenyl]-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-(4-nitrophenyl)-1H-pyrazol-3-one (CID 3298903) is 4-[(2-bromophenyl)diazenyl]-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-(4-nitrophenyl)-1H-pyrazol-3-one.

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

The canonical SMILES for 4-[(2-bromophenyl)diazenyl]-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-(4-nitrophenyl)-1H-pyrazol-3-one is COc1ccc(-c2csc(-n3[nH]c(-c4ccc([N+](=O)[O-])cc4)c(/N=N/c4ccccc4Br)c3=O)n2)cc1.

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

The InChIKey is BILPENBWYHCPLM-ZQHSETAFSA-N. The full InChI is InChI=1S/C25H17BrN6O4S/c1-36-18-12-8-15(9-13-18)21-14-37-25(27-21)31-24(33)23(29-28-20-5-3-2-4-19(20)26)22(30-31)16-6-10-17(11-7-16)32(34)35/h2-14,30H,1H3/b29-28+.

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

4-[(2-bromophenyl)diazenyl]-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-(4-nitrophenyl)-1H-pyrazol-3-one has a molecular weight of 577.42 g/mol, XLogP of 7.05, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2-bromophenyl)diazenyl]-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-(4-nitrophenyl)-1H-pyrazol-3-one is sourced from PubChem (CID 3298903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).