5-[[4-[(Z)-C-methyl-N-[[4-[(5-methyl-3-nitropyrazol-1-yl)methyl]benzoyl]amino]carbonimidoyl]phenoxy]methyl]furan-2-carboxylic acid

C26H23N5O7 — CID 6221404

About 5-[[4-[(Z)-C-methyl-N-[[4-[(5-methyl-3-nitropyrazol-1-yl)methyl]benzoyl]amino]carbonimidoyl]phenoxy]methyl]furan-2-carboxylic acid

5-[[4-[(Z)-C-methyl-N-[[4-[(5-methyl-3-nitropyrazol-1-yl)methyl]benzoyl]amino]carbonimidoyl]phenoxy]methyl]furan-2-carboxylic acid (PubChem CID 6221404) has the molecular formula C26H23N5O7 and a molecular weight of 517.50 g/mol. Its IUPAC name is 5-[[4-[(Z)-C-methyl-N-[[4-[(5-methyl-3-nitropyrazol-1-yl)methyl]benzoyl]amino]carbonimidoyl]phenoxy]methyl]furan-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[[4-[(Z)-C-methyl-N-[[4-[(5-methyl-3-nitropyrazol-1-yl)methyl]benzoyl]amino]carbonimidoyl]phenoxy]methyl]furan-2-carboxylic acid
• PubChem CID: 6221404
• Molecular Formula: C26H23N5O7
• Molecular Weight: 517.50 g/mol
• Exact Mass: 517.16
• IUPAC Name: 5-[[4-[(Z)-C-methyl-N-[[4-[(5-methyl-3-nitropyrazol-1-yl)methyl]benzoyl]amino]carbonimidoyl]phenoxy]methyl]furan-2-carboxylic acid
• SMILES: C/C(=N/NC(=O)c1ccc(Cn2nc([N+](=O)[O-])cc2C)cc1)c1ccc(OCc2ccc(C(=O)O)o2)cc1
• InChI: InChI=1S/C26H23N5O7/c1-16-13-24(31(35)36)29-30(16)14-18-3-5-20(6-4-18)25(32)28-27-17(2)19-7-9-21(10-8-19)37-15-22-11-12-23(38-22)26(33)34/h3-13H,14-15H2,1-2H3,(H,28,32)(H,33,34)/b27-17-
• InChIKey: VJXPFOWECSPGDY-PKAZHMFMSA-N
• XLogP: 4.17
• TPSA: 162.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.50
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'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 5-[[4-[(Z)-C-methyl-N-[[4-[(5-methyl-3-nitropyrazol-1-yl)methyl]benzoyl]amino]carbonimidoyl]phenoxy]methyl]furan-2-carboxylic acid?

The IUPAC name of 5-[[4-[(Z)-C-methyl-N-[[4-[(5-methyl-3-nitropyrazol-1-yl)methyl]benzoyl]amino]carbonimidoyl]phenoxy]methyl]furan-2-carboxylic acid (CID 6221404) is 5-[[4-[(Z)-C-methyl-N-[[4-[(5-methyl-3-nitropyrazol-1-yl)methyl]benzoyl]amino]carbonimidoyl]phenoxy]methyl]furan-2-carboxylic acid.

What is the SMILES notation for 5-[[4-[(Z)-C-methyl-N-[[4-[(5-methyl-3-nitropyrazol-1-yl)methyl]benzoyl]amino]carbonimidoyl]phenoxy]methyl]furan-2-carboxylic acid?

The canonical SMILES for 5-[[4-[(Z)-C-methyl-N-[[4-[(5-methyl-3-nitropyrazol-1-yl)methyl]benzoyl]amino]carbonimidoyl]phenoxy]methyl]furan-2-carboxylic acid is C/C(=N/NC(=O)c1ccc(Cn2nc([N+](=O)[O-])cc2C)cc1)c1ccc(OCc2ccc(C(=O)O)o2)cc1.

What is the InChIKey of 5-[[4-[(Z)-C-methyl-N-[[4-[(5-methyl-3-nitropyrazol-1-yl)methyl]benzoyl]amino]carbonimidoyl]phenoxy]methyl]furan-2-carboxylic acid?

The InChIKey is VJXPFOWECSPGDY-PKAZHMFMSA-N. The full InChI is InChI=1S/C26H23N5O7/c1-16-13-24(31(35)36)29-30(16)14-18-3-5-20(6-4-18)25(32)28-27-17(2)19-7-9-21(10-8-19)37-15-22-11-12-23(38-22)26(33)34/h3-13H,14-15H2,1-2H3,(H,28,32)(H,33,34)/b27-17-.

What are the key properties of 5-[[4-[(Z)-C-methyl-N-[[4-[(5-methyl-3-nitropyrazol-1-yl)methyl]benzoyl]amino]carbonimidoyl]phenoxy]methyl]furan-2-carboxylic acid?

5-[[4-[(Z)-C-methyl-N-[[4-[(5-methyl-3-nitropyrazol-1-yl)methyl]benzoyl]amino]carbonimidoyl]phenoxy]methyl]furan-2-carboxylic acid has a molecular weight of 517.50 g/mol, XLogP of 4.17, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[(Z)-C-methyl-N-[[4-[(5-methyl-3-nitropyrazol-1-yl)methyl]benzoyl]amino]carbonimidoyl]phenoxy]methyl]furan-2-carboxylic acid is sourced from PubChem (CID 6221404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).