N-[(E)-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-2-[(4-fluorophenyl)methoxy]benzamide

C26H22ClFN4O2 — CID 6892777

About N-[(E)-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-2-[(4-fluorophenyl)methoxy]benzamide

N-[(E)-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-2-[(4-fluorophenyl)methoxy]benzamide (PubChem CID 6892777) has the molecular formula C26H22ClFN4O2 and a molecular weight of 476.94 g/mol. Its IUPAC name is N-[(E)-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-2-[(4-fluorophenyl)methoxy]benzamide.

Molecular Properties

• Compound Name: N-[(E)-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-2-[(4-fluorophenyl)methoxy]benzamide
• PubChem CID: 6892777
• Molecular Formula: C26H22ClFN4O2
• Molecular Weight: 476.94 g/mol
• Exact Mass: 476.14
• IUPAC Name: N-[(E)-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-2-[(4-fluorophenyl)methoxy]benzamide
• SMILES: Cc1nn(Cc2ccccc2)c(Cl)c1/C=N/NC(=O)c1ccccc1OCc1ccc(F)cc1
• InChI: InChI=1S/C26H22ClFN4O2/c1-18-23(25(27)32(31-18)16-19-7-3-2-4-8-19)15-29-30-26(33)22-9-5-6-10-24(22)34-17-20-11-13-21(28)14-12-20/h2-15H,16-17H2,1H3,(H,30,33)/b29-15+
• InChIKey: QTJIODFBIVNBEX-WKULSOCRSA-N
• XLogP: 5.38
• TPSA: 68.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.94
LogP ≤ 5	5.38
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 N-[(E)-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-2-[(4-fluorophenyl)methoxy]benzamide?

The IUPAC name of N-[(E)-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-2-[(4-fluorophenyl)methoxy]benzamide (CID 6892777) is N-[(E)-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-2-[(4-fluorophenyl)methoxy]benzamide.

What is the SMILES notation for N-[(E)-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-2-[(4-fluorophenyl)methoxy]benzamide?

The canonical SMILES for N-[(E)-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-2-[(4-fluorophenyl)methoxy]benzamide is Cc1nn(Cc2ccccc2)c(Cl)c1/C=N/NC(=O)c1ccccc1OCc1ccc(F)cc1.

What is the InChIKey of N-[(E)-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-2-[(4-fluorophenyl)methoxy]benzamide?

The InChIKey is QTJIODFBIVNBEX-WKULSOCRSA-N. The full InChI is InChI=1S/C26H22ClFN4O2/c1-18-23(25(27)32(31-18)16-19-7-3-2-4-8-19)15-29-30-26(33)22-9-5-6-10-24(22)34-17-20-11-13-21(28)14-12-20/h2-15H,16-17H2,1H3,(H,30,33)/b29-15+.

What are the key properties of N-[(E)-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-2-[(4-fluorophenyl)methoxy]benzamide?

N-[(E)-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-2-[(4-fluorophenyl)methoxy]benzamide has a molecular weight of 476.94 g/mol, XLogP of 5.38, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-2-[(4-fluorophenyl)methoxy]benzamide is sourced from PubChem (CID 6892777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).