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

IUPACdizinc;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
SMILESC/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
InChIInChI=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
InChIKeyBGSUKGXXRAQPPR-UHFFFAOYSA-J
MW845.52 g/mol
LogP0.49
Rot. Bonds4

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 Namedizinc;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 CID139126856
Molecular FormulaC34H38N10O8Zn2
Molecular Weight845.52 g/mol
Exact Mass842.15
IUPAC Namedizinc;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
SMILESC/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
InChIInChI=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
InChIKeyBGSUKGXXRAQPPR-UHFFFAOYSA-J
XLogP0.49
TPSA313.98 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500845.52
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

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'}

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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).