N-[(E)-[4-(3-anthracen-9-yl-5-phenyl-3,4-dihydropyrazol-2-yl)phenyl]methylideneamino]benzamide

C37H28N4O — CID 5341702

About N-[(E)-[4-(3-anthracen-9-yl-5-phenyl-3,4-dihydropyrazol-2-yl)phenyl]methylideneamino]benzamide

N-[(E)-[4-(3-anthracen-9-yl-5-phenyl-3,4-dihydropyrazol-2-yl)phenyl]methylideneamino]benzamide (PubChem CID 5341702) has the molecular formula C37H28N4O and a molecular weight of 544.66 g/mol. Its IUPAC name is N-[(E)-[4-(3-anthracen-9-yl-5-phenyl-3,4-dihydropyrazol-2-yl)phenyl]methylideneamino]benzamide.

Molecular Properties

• Compound Name: N-[(E)-[4-(3-anthracen-9-yl-5-phenyl-3,4-dihydropyrazol-2-yl)phenyl]methylideneamino]benzamide
• PubChem CID: 5341702
• Molecular Formula: C37H28N4O
• Molecular Weight: 544.66 g/mol
• Exact Mass: 544.23
• IUPAC Name: N-[(E)-[4-(3-anthracen-9-yl-5-phenyl-3,4-dihydropyrazol-2-yl)phenyl]methylideneamino]benzamide
• SMILES: O=C(N/N=C/c1ccc(N2N=C(c3ccccc3)CC2c2c3ccccc3cc3ccccc23)cc1)c1ccccc1
• InChI: InChI=1S/C37H28N4O/c42-37(28-13-5-2-6-14-28)39-38-25-26-19-21-31(22-20-26)41-35(24-34(40-41)27-11-3-1-4-12-27)36-32-17-9-7-15-29(32)23-30-16-8-10-18-33(30)36/h1-23,25,35H,24H2,(H,39,42)/b38-25+
• InChIKey: BQJJQZOVGUPUEC-XPGZBYHPSA-N
• XLogP: 8.11
• TPSA: 57.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.66
LogP ≤ 5	8.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[4-(3-anthracen-9-yl-5-phenyl-3,4-dihydropyrazol-2-yl)phenyl]methylideneamino]benzamide?

The IUPAC name of N-[(E)-[4-(3-anthracen-9-yl-5-phenyl-3,4-dihydropyrazol-2-yl)phenyl]methylideneamino]benzamide (CID 5341702) is N-[(E)-[4-(3-anthracen-9-yl-5-phenyl-3,4-dihydropyrazol-2-yl)phenyl]methylideneamino]benzamide.

What is the SMILES notation for N-[(E)-[4-(3-anthracen-9-yl-5-phenyl-3,4-dihydropyrazol-2-yl)phenyl]methylideneamino]benzamide?

The canonical SMILES for N-[(E)-[4-(3-anthracen-9-yl-5-phenyl-3,4-dihydropyrazol-2-yl)phenyl]methylideneamino]benzamide is O=C(N/N=C/c1ccc(N2N=C(c3ccccc3)CC2c2c3ccccc3cc3ccccc23)cc1)c1ccccc1.

What is the InChIKey of N-[(E)-[4-(3-anthracen-9-yl-5-phenyl-3,4-dihydropyrazol-2-yl)phenyl]methylideneamino]benzamide?

The InChIKey is BQJJQZOVGUPUEC-XPGZBYHPSA-N. The full InChI is InChI=1S/C37H28N4O/c42-37(28-13-5-2-6-14-28)39-38-25-26-19-21-31(22-20-26)41-35(24-34(40-41)27-11-3-1-4-12-27)36-32-17-9-7-15-29(32)23-30-16-8-10-18-33(30)36/h1-23,25,35H,24H2,(H,39,42)/b38-25+.

What are the key properties of N-[(E)-[4-(3-anthracen-9-yl-5-phenyl-3,4-dihydropyrazol-2-yl)phenyl]methylideneamino]benzamide?

N-[(E)-[4-(3-anthracen-9-yl-5-phenyl-3,4-dihydropyrazol-2-yl)phenyl]methylideneamino]benzamide has a molecular weight of 544.66 g/mol, XLogP of 8.11, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-[4-(3-anthracen-9-yl-5-phenyl-3,4-dihydropyrazol-2-yl)phenyl]methylideneamino]benzamide is sourced from PubChem (CID 5341702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).