N-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide

C22H21BrFN5O5 — CID 3648942

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

N-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide (PubChem CID 3648942) has the molecular formula C22H21BrFN5O5 and a molecular weight of 534.34 g/mol. Its IUPAC name is N-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide.

Molecular Properties

• Compound Name: N-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
• PubChem CID: 3648942
• Molecular Formula: C22H21BrFN5O5
• Molecular Weight: 534.34 g/mol
• Exact Mass: 533.07
• IUPAC Name: N-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
• SMILES: COc1cc(C=NNC(=O)Cn2nc(C)c([N+](=O)[O-])c2C)cc(Br)c1OCc1ccc(F)cc1
• InChI: InChI=1S/C22H21BrFN5O5/c1-13-21(29(31)32)14(2)28(27-13)11-20(30)26-25-10-16-8-18(23)22(19(9-16)33-3)34-12-15-4-6-17(24)7-5-15/h4-10H,11-12H2,1-3H3,(H,26,30)
• InChIKey: BKQDPZAJTPKZAB-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 120.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.34
LogP ≤ 5	4.05
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-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide?

The IUPAC name of N-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide (CID 3648942) is N-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide.

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

The canonical SMILES for N-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide is COc1cc(C=NNC(=O)Cn2nc(C)c([N+](=O)[O-])c2C)cc(Br)c1OCc1ccc(F)cc1.

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

The InChIKey is BKQDPZAJTPKZAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrFN5O5/c1-13-21(29(31)32)14(2)28(27-13)11-20(30)26-25-10-16-8-18(23)22(19(9-16)33-3)34-12-15-4-6-17(24)7-5-15/h4-10H,11-12H2,1-3H3,(H,26,30).

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

N-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide has a molecular weight of 534.34 g/mol, XLogP of 4.05, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide is sourced from PubChem (CID 3648942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).