4-[[3-[5-(4-nitrophenyl)furan-2-yl]-1-phenylpyrazol-4-yl]methylideneamino]benzoic acid

C27H18N4O5 — CID 2337293

About 4-[[3-[5-(4-nitrophenyl)furan-2-yl]-1-phenylpyrazol-4-yl]methylideneamino]benzoic acid

4-[[3-[5-(4-nitrophenyl)furan-2-yl]-1-phenylpyrazol-4-yl]methylideneamino]benzoic acid (PubChem CID 2337293) has the molecular formula C27H18N4O5 and a molecular weight of 478.46 g/mol. Its IUPAC name is 4-[[3-[5-(4-nitrophenyl)furan-2-yl]-1-phenylpyrazol-4-yl]methylideneamino]benzoic acid.

Molecular Properties

• Compound Name: 4-[[3-[5-(4-nitrophenyl)furan-2-yl]-1-phenylpyrazol-4-yl]methylideneamino]benzoic acid
• PubChem CID: 2337293
• Molecular Formula: C27H18N4O5
• Molecular Weight: 478.46 g/mol
• Exact Mass: 478.13
• IUPAC Name: 4-[[3-[5-(4-nitrophenyl)furan-2-yl]-1-phenylpyrazol-4-yl]methylideneamino]benzoic acid
• SMILES: O=C(O)c1ccc(/N=C/c2cn(-c3ccccc3)nc2-c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)cc1
• InChI: InChI=1S/C27H18N4O5/c32-27(33)19-6-10-21(11-7-19)28-16-20-17-30(22-4-2-1-3-5-22)29-26(20)25-15-14-24(36-25)18-8-12-23(13-9-18)31(34)35/h1-17H,(H,32,33)/b28-16+
• InChIKey: XRRDMTGWQVYJFZ-LQKURTRISA-N
• XLogP: 6.16
• TPSA: 123.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.46
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 4-[[3-[5-(4-nitrophenyl)furan-2-yl]-1-phenylpyrazol-4-yl]methylideneamino]benzoic acid?

The IUPAC name of 4-[[3-[5-(4-nitrophenyl)furan-2-yl]-1-phenylpyrazol-4-yl]methylideneamino]benzoic acid (CID 2337293) is 4-[[3-[5-(4-nitrophenyl)furan-2-yl]-1-phenylpyrazol-4-yl]methylideneamino]benzoic acid.

What is the SMILES notation for 4-[[3-[5-(4-nitrophenyl)furan-2-yl]-1-phenylpyrazol-4-yl]methylideneamino]benzoic acid?

The canonical SMILES for 4-[[3-[5-(4-nitrophenyl)furan-2-yl]-1-phenylpyrazol-4-yl]methylideneamino]benzoic acid is O=C(O)c1ccc(/N=C/c2cn(-c3ccccc3)nc2-c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)cc1.

What is the InChIKey of 4-[[3-[5-(4-nitrophenyl)furan-2-yl]-1-phenylpyrazol-4-yl]methylideneamino]benzoic acid?

The InChIKey is XRRDMTGWQVYJFZ-LQKURTRISA-N. The full InChI is InChI=1S/C27H18N4O5/c32-27(33)19-6-10-21(11-7-19)28-16-20-17-30(22-4-2-1-3-5-22)29-26(20)25-15-14-24(36-25)18-8-12-23(13-9-18)31(34)35/h1-17H,(H,32,33)/b28-16+.

What are the key properties of 4-[[3-[5-(4-nitrophenyl)furan-2-yl]-1-phenylpyrazol-4-yl]methylideneamino]benzoic acid?

4-[[3-[5-(4-nitrophenyl)furan-2-yl]-1-phenylpyrazol-4-yl]methylideneamino]benzoic acid has a molecular weight of 478.46 g/mol, XLogP of 6.16, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-[5-(4-nitrophenyl)furan-2-yl]-1-phenylpyrazol-4-yl]methylideneamino]benzoic acid is sourced from PubChem (CID 2337293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).