zinc 5-[[1,5-dimethyl-3-(2-oxidophenyl)imino-2-phenylpyrazol-4-yl]iminomethyl]-2-nitrophenolate

C24H19N5O4Zn — CID 24757096

About zinc 5-[[1,5-dimethyl-3-(2-oxidophenyl)imino-2-phenylpyrazol-4-yl]iminomethyl]-2-nitrophenolate

zinc 5-[[1,5-dimethyl-3-(2-oxidophenyl)imino-2-phenylpyrazol-4-yl]iminomethyl]-2-nitrophenolate (PubChem CID 24757096) has the molecular formula C24H19N5O4Zn and a molecular weight of 506.84 g/mol. Its IUPAC name is zinc 5-[[1,5-dimethyl-3-(2-oxidophenyl)imino-2-phenylpyrazol-4-yl]iminomethyl]-2-nitrophenolate.

Molecular Properties

• Compound Name: zinc 5-[[1,5-dimethyl-3-(2-oxidophenyl)imino-2-phenylpyrazol-4-yl]iminomethyl]-2-nitrophenolate
• PubChem CID: 24757096
• Molecular Formula: C24H19N5O4Zn
• Molecular Weight: 506.84 g/mol
• Exact Mass: 505.07
• IUPAC Name: zinc 5-[[1,5-dimethyl-3-(2-oxidophenyl)imino-2-phenylpyrazol-4-yl]iminomethyl]-2-nitrophenolate
• SMILES: Cc1c(/N=C/c2ccc([N+](=O)[O-])c([O-])c2)/c(=N\c2ccccc2[O-])n(-c2ccccc2)n1C.[Zn+2]
• InChI: InChI=1S/C24H21N5O4.Zn/c1-16-23(25-15-17-12-13-20(29(32)33)22(31)14-17)24(26-19-10-6-7-11-21(19)30)28(27(16)2)18-8-4-3-5-9-18;/h3-15,30-31H,1-2H3;/q;+2/p-2/b25-15+,26-24+
• InChIKey: QHNSHWVBOBCEDW-QMYSQOOESA-L
• XLogP: 3.16
• TPSA: 123.84 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.84
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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 zinc 5-[[1,5-dimethyl-3-(2-oxidophenyl)imino-2-phenylpyrazol-4-yl]iminomethyl]-2-nitrophenolate?

The IUPAC name of zinc 5-[[1,5-dimethyl-3-(2-oxidophenyl)imino-2-phenylpyrazol-4-yl]iminomethyl]-2-nitrophenolate (CID 24757096) is zinc 5-[[1,5-dimethyl-3-(2-oxidophenyl)imino-2-phenylpyrazol-4-yl]iminomethyl]-2-nitrophenolate.

What is the SMILES notation for zinc 5-[[1,5-dimethyl-3-(2-oxidophenyl)imino-2-phenylpyrazol-4-yl]iminomethyl]-2-nitrophenolate?

The canonical SMILES for zinc 5-[[1,5-dimethyl-3-(2-oxidophenyl)imino-2-phenylpyrazol-4-yl]iminomethyl]-2-nitrophenolate is Cc1c(/N=C/c2ccc([N+](=O)[O-])c([O-])c2)/c(=N\c2ccccc2[O-])n(-c2ccccc2)n1C.[Zn+2].

What is the InChIKey of zinc 5-[[1,5-dimethyl-3-(2-oxidophenyl)imino-2-phenylpyrazol-4-yl]iminomethyl]-2-nitrophenolate?

The InChIKey is QHNSHWVBOBCEDW-QMYSQOOESA-L. The full InChI is InChI=1S/C24H21N5O4.Zn/c1-16-23(25-15-17-12-13-20(29(32)33)22(31)14-17)24(26-19-10-6-7-11-21(19)30)28(27(16)2)18-8-4-3-5-9-18;/h3-15,30-31H,1-2H3;/q;+2/p-2/b25-15+,26-24+;.

What are the key properties of zinc 5-[[1,5-dimethyl-3-(2-oxidophenyl)imino-2-phenylpyrazol-4-yl]iminomethyl]-2-nitrophenolate?

zinc 5-[[1,5-dimethyl-3-(2-oxidophenyl)imino-2-phenylpyrazol-4-yl]iminomethyl]-2-nitrophenolate has a molecular weight of 506.84 g/mol, XLogP of 3.16, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for zinc 5-[[1,5-dimethyl-3-(2-oxidophenyl)imino-2-phenylpyrazol-4-yl]iminomethyl]-2-nitrophenolate is sourced from PubChem (CID 24757096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).