cobalt(3+);2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-4-nitrophenolate;1-[(4-nitro-2-oxidophenyl)diazenyl]naphthalen-2-olate

C32H21CoN8O8 — CID 170844531

About cobalt(3+);2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-4-nitrophenolate;1-[(4-nitro-2-oxidophenyl)diazenyl]naphthalen-2-olate

cobalt(3+);2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-4-nitrophenolate;1-[(4-nitro-2-oxidophenyl)diazenyl]naphthalen-2-olate (PubChem CID 170844531) has the molecular formula C32H21CoN8O8 and a molecular weight of 704.50 g/mol. Its IUPAC name is cobalt(3+);2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-4-nitrophenolate;1-[(4-nitro-2-oxidophenyl)diazenyl]naphthalen-2-olate.

Molecular Properties

• Compound Name: cobalt(3+);2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-4-nitrophenolate;1-[(4-nitro-2-oxidophenyl)diazenyl]naphthalen-2-olate
• PubChem CID: 170844531
• Molecular Formula: C32H21CoN8O8
• Molecular Weight: 704.50 g/mol
• Exact Mass: 704.08
• IUPAC Name: cobalt(3+);2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-4-nitrophenolate;1-[(4-nitro-2-oxidophenyl)diazenyl]naphthalen-2-olate
• SMILES: Cc1[nH]n(-c2ccccc2)c(=O)c1/N=N\c1cc([N+](=O)[O-])ccc1[O-].O=[N+]([O-])c1ccc(/N=N/c2c([O-])ccc3ccccc23)c([O-])c1.[Co+3]
• InChI: InChI=1S/C16H13N5O4.C16H11N3O4.Co/c1-10-15(16(23)20(19-10)11-5-3-2-4-6-11)18-17-13-9-12(21(24)25)7-8-14(13)22;20-14-8-5-10-3-1-2-4-12(10)16(14)18-17-13-7-6-11(19(22)23)9-15(13)21;/h2-9,19,22H,1H3;1-9,20-21H;/q;;+3/p-3/b18-17-;18-17+
• InChIKey: YBKJWKRIEOYRJT-WIIYCFKZSA-K
• XLogP: 6.18
• TPSA: 242.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	704.50
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

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 cobalt(3+);2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-4-nitrophenolate;1-[(4-nitro-2-oxidophenyl)diazenyl]naphthalen-2-olate?

The IUPAC name of cobalt(3+);2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-4-nitrophenolate;1-[(4-nitro-2-oxidophenyl)diazenyl]naphthalen-2-olate (CID 170844531) is cobalt(3+);2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-4-nitrophenolate;1-[(4-nitro-2-oxidophenyl)diazenyl]naphthalen-2-olate.

What is the SMILES notation for cobalt(3+);2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-4-nitrophenolate;1-[(4-nitro-2-oxidophenyl)diazenyl]naphthalen-2-olate?

The canonical SMILES for cobalt(3+);2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-4-nitrophenolate;1-[(4-nitro-2-oxidophenyl)diazenyl]naphthalen-2-olate is Cc1[nH]n(-c2ccccc2)c(=O)c1/N=N\c1cc([N+](=O)[O-])ccc1[O-].O=[N+]([O-])c1ccc(/N=N/c2c([O-])ccc3ccccc23)c([O-])c1.[Co+3].

What is the InChIKey of cobalt(3+);2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-4-nitrophenolate;1-[(4-nitro-2-oxidophenyl)diazenyl]naphthalen-2-olate?

The InChIKey is YBKJWKRIEOYRJT-WIIYCFKZSA-K. The full InChI is InChI=1S/C16H13N5O4.C16H11N3O4.Co/c1-10-15(16(23)20(19-10)11-5-3-2-4-6-11)18-17-13-9-12(21(24)25)7-8-14(13)22;20-14-8-5-10-3-1-2-4-12(10)16(14)18-17-13-7-6-11(19(22)23)9-15(13)21;/h2-9,19,22H,1H3;1-9,20-21H;/q;;+3/p-3/b18-17-;18-17+;.

What are the key properties of cobalt(3+);2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-4-nitrophenolate;1-[(4-nitro-2-oxidophenyl)diazenyl]naphthalen-2-olate?

cobalt(3+);2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-4-nitrophenolate;1-[(4-nitro-2-oxidophenyl)diazenyl]naphthalen-2-olate has a molecular weight of 704.50 g/mol, XLogP of 6.18, 7 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for cobalt(3+);2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-4-nitrophenolate;1-[(4-nitro-2-oxidophenyl)diazenyl]naphthalen-2-olate is sourced from PubChem (CID 170844531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).