dizinc;3-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methylpyrazol-1-ide-5-carboxylate;5-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methylpyrazol-1-ide-3-carboxylate;tetrakis(pyridine);dihydrate

C34H38N10O8Zn2 — CID 139126856

About dizinc;3-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methylpyrazol-1-ide-5-carboxylate;5-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methylpyrazol-1-ide-3-carboxylate;tetrakis(pyridine);dihydrate

dizinc;3-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methylpyrazol-1-ide-5-carboxylate;5-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methylpyrazol-1-ide-3-carboxylate;tetrakis(pyridine);dihydrate (PubChem CID 139126856) has the molecular formula C34H38N10O8Zn2 and a molecular weight of 845.52 g/mol. Its IUPAC name is dizinc;3-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methylpyrazol-1-ide-5-carboxylate;5-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methylpyrazol-1-ide-3-carboxylate;tetrakis(pyridine);dihydrate.

Molecular Properties

• Compound Name: dizinc;3-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methylpyrazol-1-ide-5-carboxylate;5-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methylpyrazol-1-ide-3-carboxylate;tetrakis(pyridine);dihydrate
• PubChem CID: 139126856
• Molecular Formula: C34H38N10O8Zn2
• Molecular Weight: 845.52 g/mol
• Exact Mass: 842.15
• IUPAC Name: dizinc;3-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methylpyrazol-1-ide-5-carboxylate;5-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methylpyrazol-1-ide-3-carboxylate;tetrakis(pyridine);dihydrate
• SMILES: C/C(=N\O)c1[n-]nc(C(=O)[O-])c1C.C/C(=N\O)c1n[n-]c(C(=O)[O-])c1C.O.O.[Zn+2].[Zn+2].c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1
• InChI: InChI=1S/2C7H9N3O3.4C5H5N.2H2O.2Zn/c2*1-3-5(4(2)10-13)8-9-6(3)7(11)12;4*1-2-4-6-5-3-1;;;;/h2*1-2H3,(H3,8,9,10,11,12,13);4*1-5H;2*1H2;;/q;;;;;;;;2*+2/p-4
• InChIKey: BGSUKGXXRAQPPR-UHFFFAOYSA-J
• XLogP: 0.49
• TPSA: 313.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 4
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	845.52
LogP ≤ 5	0.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dizinc;3-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methylpyrazol-1-ide-5-carboxylate;5-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methylpyrazol-1-ide-3-carboxylate;tetrakis(pyridine);dihydrate?

The IUPAC name of dizinc;3-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methylpyrazol-1-ide-5-carboxylate;5-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methylpyrazol-1-ide-3-carboxylate;tetrakis(pyridine);dihydrate (CID 139126856) is dizinc;3-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methylpyrazol-1-ide-5-carboxylate;5-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methylpyrazol-1-ide-3-carboxylate;tetrakis(pyridine);dihydrate.

What is the SMILES notation for dizinc;3-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methylpyrazol-1-ide-5-carboxylate;5-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methylpyrazol-1-ide-3-carboxylate;tetrakis(pyridine);dihydrate?

The canonical SMILES for dizinc;3-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methylpyrazol-1-ide-5-carboxylate;5-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methylpyrazol-1-ide-3-carboxylate;tetrakis(pyridine);dihydrate is C/C(=N\O)c1[n-]nc(C(=O)[O-])c1C.C/C(=N\O)c1n[n-]c(C(=O)[O-])c1C.O.O.[Zn+2].[Zn+2].c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.

What is the InChIKey of dizinc;3-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methylpyrazol-1-ide-5-carboxylate;5-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methylpyrazol-1-ide-3-carboxylate;tetrakis(pyridine);dihydrate?

The InChIKey is BGSUKGXXRAQPPR-UHFFFAOYSA-J. The full InChI is InChI=1S/2C7H9N3O3.4C5H5N.2H2O.2Zn/c2*1-3-5(4(2)10-13)8-9-6(3)7(11)12;4*1-2-4-6-5-3-1;;;;/h2*1-2H3,(H3,8,9,10,11,12,13);4*1-5H;2*1H2;;/q;;;;;;;;2*+2/p-4.

What are the key properties of dizinc;3-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methylpyrazol-1-ide-5-carboxylate;5-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methylpyrazol-1-ide-3-carboxylate;tetrakis(pyridine);dihydrate?

dizinc;3-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methylpyrazol-1-ide-5-carboxylate;5-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methylpyrazol-1-ide-3-carboxylate;tetrakis(pyridine);dihydrate has a molecular weight of 845.52 g/mol, XLogP of 0.49, 4 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for dizinc;3-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methylpyrazol-1-ide-5-carboxylate;5-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methylpyrazol-1-ide-3-carboxylate;tetrakis(pyridine);dihydrate is sourced from PubChem (CID 139126856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).