copper;hydron;4-[3-methyl-4-[(5-nitro-2-oxidophenyl)diazenyl]-5-oxopyrazol-2-id-1-yl]benzenesulfonate

C16H11CuN5O7S — CID 165361118

About copper;hydron;4-[3-methyl-4-[(5-nitro-2-oxidophenyl)diazenyl]-5-oxopyrazol-2-id-1-yl]benzenesulfonate

copper;hydron;4-[3-methyl-4-[(5-nitro-2-oxidophenyl)diazenyl]-5-oxopyrazol-2-id-1-yl]benzenesulfonate (PubChem CID 165361118) has the molecular formula C16H11CuN5O7S and a molecular weight of 480.91 g/mol. Its IUPAC name is copper;hydron;4-[3-methyl-4-[(5-nitro-2-oxidophenyl)diazenyl]-5-oxopyrazol-2-id-1-yl]benzenesulfonate.

Molecular Properties

• Compound Name: copper;hydron;4-[3-methyl-4-[(5-nitro-2-oxidophenyl)diazenyl]-5-oxopyrazol-2-id-1-yl]benzenesulfonate
• PubChem CID: 165361118
• Molecular Formula: C16H11CuN5O7S
• Molecular Weight: 480.91 g/mol
• Exact Mass: 479.97
• IUPAC Name: copper;hydron;4-[3-methyl-4-[(5-nitro-2-oxidophenyl)diazenyl]-5-oxopyrazol-2-id-1-yl]benzenesulfonate
• SMILES: Cc1[n-]n(-c2ccc(S(=O)(=O)[O-])cc2)c(=O)c1/N=N/c1cc([N+](=O)[O-])ccc1[O-].[Cu+2].[H+]
• InChI: InChI=1S/C16H13N5O7S.Cu/c1-9-15(18-17-13-8-11(21(24)25)4-7-14(13)22)16(23)20(19-9)10-2-5-12(6-3-10)29(26,27)28;/h2-8H,1H3,(H3,17,18,19,22,23,26,27,28);/q;+2/p-2
• InChIKey: JREZYRAVHOFTQM-UHFFFAOYSA-L
• XLogP: 1.51
• TPSA: 184.22 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.91
LogP ≤ 5	1.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of copper;hydron;4-[3-methyl-4-[(5-nitro-2-oxidophenyl)diazenyl]-5-oxopyrazol-2-id-1-yl]benzenesulfonate?

The IUPAC name of copper;hydron;4-[3-methyl-4-[(5-nitro-2-oxidophenyl)diazenyl]-5-oxopyrazol-2-id-1-yl]benzenesulfonate (CID 165361118) is copper;hydron;4-[3-methyl-4-[(5-nitro-2-oxidophenyl)diazenyl]-5-oxopyrazol-2-id-1-yl]benzenesulfonate.

What is the SMILES notation for copper;hydron;4-[3-methyl-4-[(5-nitro-2-oxidophenyl)diazenyl]-5-oxopyrazol-2-id-1-yl]benzenesulfonate?

The canonical SMILES for copper;hydron;4-[3-methyl-4-[(5-nitro-2-oxidophenyl)diazenyl]-5-oxopyrazol-2-id-1-yl]benzenesulfonate is Cc1[n-]n(-c2ccc(S(=O)(=O)[O-])cc2)c(=O)c1/N=N/c1cc([N+](=O)[O-])ccc1[O-].[Cu+2].[H+].

What is the InChIKey of copper;hydron;4-[3-methyl-4-[(5-nitro-2-oxidophenyl)diazenyl]-5-oxopyrazol-2-id-1-yl]benzenesulfonate?

The InChIKey is JREZYRAVHOFTQM-UHFFFAOYSA-L. The full InChI is InChI=1S/C16H13N5O7S.Cu/c1-9-15(18-17-13-8-11(21(24)25)4-7-14(13)22)16(23)20(19-9)10-2-5-12(6-3-10)29(26,27)28;/h2-8H,1H3,(H3,17,18,19,22,23,26,27,28);/q;+2/p-2.

What are the key properties of copper;hydron;4-[3-methyl-4-[(5-nitro-2-oxidophenyl)diazenyl]-5-oxopyrazol-2-id-1-yl]benzenesulfonate?

copper;hydron;4-[3-methyl-4-[(5-nitro-2-oxidophenyl)diazenyl]-5-oxopyrazol-2-id-1-yl]benzenesulfonate has a molecular weight of 480.91 g/mol, XLogP of 1.51, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for copper;hydron;4-[3-methyl-4-[(5-nitro-2-oxidophenyl)diazenyl]-5-oxopyrazol-2-id-1-yl]benzenesulfonate is sourced from PubChem (CID 165361118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).