2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-(4-nitrophenyl)-4-[(2,4,6-tribromophenyl)diazenyl]-1H-pyrazol-3-one

C25H15Br3N6O4S — CID 3637831

About 2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-(4-nitrophenyl)-4-[(2,4,6-tribromophenyl)diazenyl]-1H-pyrazol-3-one

2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-(4-nitrophenyl)-4-[(2,4,6-tribromophenyl)diazenyl]-1H-pyrazol-3-one (PubChem CID 3637831) has the molecular formula C25H15Br3N6O4S and a molecular weight of 735.21 g/mol. Its IUPAC name is 2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-(4-nitrophenyl)-4-[(2,4,6-tribromophenyl)diazenyl]-1H-pyrazol-3-one.

Molecular Properties

• Compound Name: 2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-(4-nitrophenyl)-4-[(2,4,6-tribromophenyl)diazenyl]-1H-pyrazol-3-one
• PubChem CID: 3637831
• Molecular Formula: C25H15Br3N6O4S
• Molecular Weight: 735.21 g/mol
• Exact Mass: 731.84
• IUPAC Name: 2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-(4-nitrophenyl)-4-[(2,4,6-tribromophenyl)diazenyl]-1H-pyrazol-3-one
• SMILES: COc1ccc(-c2csc(-n3[nH]c(-c4ccc([N+](=O)[O-])cc4)c(/N=N/c4c(Br)cc(Br)cc4Br)c3=O)n2)cc1
• InChI: InChI=1S/C25H15Br3N6O4S/c1-38-17-8-4-13(5-9-17)20-12-39-25(29-20)33-24(35)23(31-30-22-18(27)10-15(26)11-19(22)28)21(32-33)14-2-6-16(7-3-14)34(36)37/h2-12,32H,1H3/b31-30+
• InChIKey: HGNIJFFNLIBXBB-NVQSTNCTSA-N
• XLogP: 8.58
• TPSA: 127.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	735.21
LogP ≤ 5	8.58
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 2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-(4-nitrophenyl)-4-[(2,4,6-tribromophenyl)diazenyl]-1H-pyrazol-3-one?

The IUPAC name of 2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-(4-nitrophenyl)-4-[(2,4,6-tribromophenyl)diazenyl]-1H-pyrazol-3-one (CID 3637831) is 2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-(4-nitrophenyl)-4-[(2,4,6-tribromophenyl)diazenyl]-1H-pyrazol-3-one.

What is the SMILES notation for 2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-(4-nitrophenyl)-4-[(2,4,6-tribromophenyl)diazenyl]-1H-pyrazol-3-one?

The canonical SMILES for 2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-(4-nitrophenyl)-4-[(2,4,6-tribromophenyl)diazenyl]-1H-pyrazol-3-one is COc1ccc(-c2csc(-n3[nH]c(-c4ccc([N+](=O)[O-])cc4)c(/N=N/c4c(Br)cc(Br)cc4Br)c3=O)n2)cc1.

What is the InChIKey of 2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-(4-nitrophenyl)-4-[(2,4,6-tribromophenyl)diazenyl]-1H-pyrazol-3-one?

The InChIKey is HGNIJFFNLIBXBB-NVQSTNCTSA-N. The full InChI is InChI=1S/C25H15Br3N6O4S/c1-38-17-8-4-13(5-9-17)20-12-39-25(29-20)33-24(35)23(31-30-22-18(27)10-15(26)11-19(22)28)21(32-33)14-2-6-16(7-3-14)34(36)37/h2-12,32H,1H3/b31-30+.

What are the key properties of 2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-(4-nitrophenyl)-4-[(2,4,6-tribromophenyl)diazenyl]-1H-pyrazol-3-one?

2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-(4-nitrophenyl)-4-[(2,4,6-tribromophenyl)diazenyl]-1H-pyrazol-3-one has a molecular weight of 735.21 g/mol, XLogP of 8.58, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-(4-nitrophenyl)-4-[(2,4,6-tribromophenyl)diazenyl]-1H-pyrazol-3-one is sourced from PubChem (CID 3637831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).