4-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylideneamino]benzamide

C32H31N5O2 — CID 6288798

About 4-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylideneamino]benzamide

4-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylideneamino]benzamide (PubChem CID 6288798) has the molecular formula C32H31N5O2 and a molecular weight of 517.63 g/mol. Its IUPAC name is 4-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylideneamino]benzamide.

Molecular Properties

• Compound Name: 4-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylideneamino]benzamide
• PubChem CID: 6288798
• Molecular Formula: C32H31N5O2
• Molecular Weight: 517.63 g/mol
• Exact Mass: 517.25
• IUPAC Name: 4-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylideneamino]benzamide
• SMILES: CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=N\NC(=O)c2ccc(-n3c(C)ccc3C)cc2)cc1
• InChI: InChI=1S/C32H31N5O2/c1-4-20-39-30-18-14-25(15-19-30)31-27(22-36(35-31)28-8-6-5-7-9-28)21-33-34-32(38)26-12-16-29(17-13-26)37-23(2)10-11-24(37)3/h5-19,21-22H,4,20H2,1-3H3,(H,34,38)/b33-21-
• InChIKey: RPIDFIKOKIXANY-HWIUFGAZSA-N
• XLogP: 6.50
• TPSA: 73.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.63
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'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 4-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylideneamino]benzamide?

The IUPAC name of 4-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylideneamino]benzamide (CID 6288798) is 4-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylideneamino]benzamide.

What is the SMILES notation for 4-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylideneamino]benzamide?

The canonical SMILES for 4-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylideneamino]benzamide is CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=N\NC(=O)c2ccc(-n3c(C)ccc3C)cc2)cc1.

What is the InChIKey of 4-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylideneamino]benzamide?

The InChIKey is RPIDFIKOKIXANY-HWIUFGAZSA-N. The full InChI is InChI=1S/C32H31N5O2/c1-4-20-39-30-18-14-25(15-19-30)31-27(22-36(35-31)28-8-6-5-7-9-28)21-33-34-32(38)26-12-16-29(17-13-26)37-23(2)10-11-24(37)3/h5-19,21-22H,4,20H2,1-3H3,(H,34,38)/b33-21-.

What are the key properties of 4-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylideneamino]benzamide?

4-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylideneamino]benzamide has a molecular weight of 517.63 g/mol, XLogP of 6.50, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylideneamino]benzamide is sourced from PubChem (CID 6288798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).