4-nitro-N-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylideneamino]benzamide

C30H23N5O4 — CID 4078955

About 4-nitro-N-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylideneamino]benzamide

4-nitro-N-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylideneamino]benzamide (PubChem CID 4078955) has the molecular formula C30H23N5O4 and a molecular weight of 517.55 g/mol. Its IUPAC name is 4-nitro-N-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylideneamino]benzamide.

Molecular Properties

• Compound Name: 4-nitro-N-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylideneamino]benzamide
• PubChem CID: 4078955
• Molecular Formula: C30H23N5O4
• Molecular Weight: 517.55 g/mol
• Exact Mass: 517.18
• IUPAC Name: 4-nitro-N-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylideneamino]benzamide
• SMILES: O=C(NN=Cc1cn(-c2ccccc2)nc1-c1ccc(OCc2ccccc2)cc1)c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C30H23N5O4/c36-30(24-11-15-27(16-12-24)35(37)38)32-31-19-25-20-34(26-9-5-2-6-10-26)33-29(25)23-13-17-28(18-14-23)39-21-22-7-3-1-4-8-22/h1-20H,21H2,(H,32,36)
• InChIKey: PHBMQTLGVAXSMZ-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 111.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.55
LogP ≤ 5	5.79
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-nitro-N-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylideneamino]benzamide?

The IUPAC name of 4-nitro-N-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylideneamino]benzamide (CID 4078955) is 4-nitro-N-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylideneamino]benzamide.

What is the SMILES notation for 4-nitro-N-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylideneamino]benzamide?

The canonical SMILES for 4-nitro-N-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylideneamino]benzamide is O=C(NN=Cc1cn(-c2ccccc2)nc1-c1ccc(OCc2ccccc2)cc1)c1ccc([N+](=O)[O-])cc1.

What is the InChIKey of 4-nitro-N-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylideneamino]benzamide?

The InChIKey is PHBMQTLGVAXSMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23N5O4/c36-30(24-11-15-27(16-12-24)35(37)38)32-31-19-25-20-34(26-9-5-2-6-10-26)33-29(25)23-13-17-28(18-14-23)39-21-22-7-3-1-4-8-22/h1-20H,21H2,(H,32,36).

What are the key properties of 4-nitro-N-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylideneamino]benzamide?

4-nitro-N-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylideneamino]benzamide has a molecular weight of 517.55 g/mol, XLogP of 5.79, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-nitro-N-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylideneamino]benzamide is sourced from PubChem (CID 4078955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).