N-[(E)-[3-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(4-nitropyrazol-1-yl)acetamide

C20H16BrClFN5O5 — CID 19659756

About N-[(E)-[3-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(4-nitropyrazol-1-yl)acetamide

N-[(E)-[3-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(4-nitropyrazol-1-yl)acetamide (PubChem CID 19659756) has the molecular formula C20H16BrClFN5O5 and a molecular weight of 540.73 g/mol. Its IUPAC name is N-[(E)-[3-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(4-nitropyrazol-1-yl)acetamide.

Molecular Properties

• Compound Name: N-[(E)-[3-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(4-nitropyrazol-1-yl)acetamide
• PubChem CID: 19659756
• Molecular Formula: C20H16BrClFN5O5
• Molecular Weight: 540.73 g/mol
• Exact Mass: 539.00
• IUPAC Name: N-[(E)-[3-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(4-nitropyrazol-1-yl)acetamide
• SMILES: COc1cc(/C=N/NC(=O)Cn2cc([N+](=O)[O-])cn2)cc(Br)c1OCc1c(F)cccc1Cl
• InChI: InChI=1S/C20H16BrClFN5O5/c1-32-18-6-12(7-24-26-19(29)10-27-9-13(8-25-27)28(30)31)5-15(21)20(18)33-11-14-16(22)3-2-4-17(14)23/h2-9H,10-11H2,1H3,(H,26,29)/b24-7+
• InChIKey: FZGCAYKZQBMYSG-HCBMXOAHSA-N
• XLogP: 4.08
• TPSA: 120.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.73
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 N-[(E)-[3-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(4-nitropyrazol-1-yl)acetamide?

The IUPAC name of N-[(E)-[3-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(4-nitropyrazol-1-yl)acetamide (CID 19659756) is N-[(E)-[3-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(4-nitropyrazol-1-yl)acetamide.

What is the SMILES notation for N-[(E)-[3-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(4-nitropyrazol-1-yl)acetamide?

The canonical SMILES for N-[(E)-[3-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(4-nitropyrazol-1-yl)acetamide is COc1cc(/C=N/NC(=O)Cn2cc([N+](=O)[O-])cn2)cc(Br)c1OCc1c(F)cccc1Cl.

What is the InChIKey of N-[(E)-[3-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(4-nitropyrazol-1-yl)acetamide?

The InChIKey is FZGCAYKZQBMYSG-HCBMXOAHSA-N. The full InChI is InChI=1S/C20H16BrClFN5O5/c1-32-18-6-12(7-24-26-19(29)10-27-9-13(8-25-27)28(30)31)5-15(21)20(18)33-11-14-16(22)3-2-4-17(14)23/h2-9H,10-11H2,1H3,(H,26,29)/b24-7+.

What are the key properties of N-[(E)-[3-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(4-nitropyrazol-1-yl)acetamide?

N-[(E)-[3-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(4-nitropyrazol-1-yl)acetamide has a molecular weight of 540.73 g/mol, XLogP of 4.08, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-[3-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(4-nitropyrazol-1-yl)acetamide is sourced from PubChem (CID 19659756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).