3-methyl-N-[(Z)-[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylideneamino]benzamide

C27H26N4O2 — CID 6249243

About 3-methyl-N-[(Z)-[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylideneamino]benzamide

3-methyl-N-[(Z)-[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylideneamino]benzamide (PubChem CID 6249243) has the molecular formula C27H26N4O2 and a molecular weight of 438.53 g/mol. Its IUPAC name is 3-methyl-N-[(Z)-[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylideneamino]benzamide.

Molecular Properties

• Compound Name: 3-methyl-N-[(Z)-[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylideneamino]benzamide
• PubChem CID: 6249243
• Molecular Formula: C27H26N4O2
• Molecular Weight: 438.53 g/mol
• Exact Mass: 438.21
• IUPAC Name: 3-methyl-N-[(Z)-[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylideneamino]benzamide
• SMILES: CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=N\NC(=O)c2cccc(C)c2)cc1
• InChI: InChI=1S/C27H26N4O2/c1-3-16-33-25-14-12-21(13-15-25)26-23(19-31(30-26)24-10-5-4-6-11-24)18-28-29-27(32)22-9-7-8-20(2)17-22/h4-15,17-19H,3,16H2,1-2H3,(H,29,32)/b28-18-
• InChIKey: FTPJXXRAIQNGSK-VEILYXNESA-N
• XLogP: 5.40
• TPSA: 68.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.53
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[(Z)-[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylideneamino]benzamide?

The IUPAC name of 3-methyl-N-[(Z)-[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylideneamino]benzamide (CID 6249243) is 3-methyl-N-[(Z)-[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylideneamino]benzamide.

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

The canonical SMILES for 3-methyl-N-[(Z)-[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylideneamino]benzamide is CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=N\NC(=O)c2cccc(C)c2)cc1.

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

The InChIKey is FTPJXXRAIQNGSK-VEILYXNESA-N. The full InChI is InChI=1S/C27H26N4O2/c1-3-16-33-25-14-12-21(13-15-25)26-23(19-31(30-26)24-10-5-4-6-11-24)18-28-29-27(32)22-9-7-8-20(2)17-22/h4-15,17-19H,3,16H2,1-2H3,(H,29,32)/b28-18-.

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

3-methyl-N-[(Z)-[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylideneamino]benzamide has a molecular weight of 438.53 g/mol, XLogP of 5.40, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-N-[(Z)-[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylideneamino]benzamide is sourced from PubChem (CID 6249243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).