N-[1-[4-(1,1-difluoroethoxy)phenyl]ethenyl]-1-[5-methyl-1-[(3-nitrophenyl)methyl]pyrazol-3-yl]ethanimine

C23H22F2N4O3 — CID 89070691

About N-[1-[4-(1,1-difluoroethoxy)phenyl]ethenyl]-1-[5-methyl-1-[(3-nitrophenyl)methyl]pyrazol-3-yl]ethanimine

N-[1-[4-(1,1-difluoroethoxy)phenyl]ethenyl]-1-[5-methyl-1-[(3-nitrophenyl)methyl]pyrazol-3-yl]ethanimine (PubChem CID 89070691) has the molecular formula C23H22F2N4O3 and a molecular weight of 440.45 g/mol. Its IUPAC name is N-[1-[4-(1,1-difluoroethoxy)phenyl]ethenyl]-1-[5-methyl-1-[(3-nitrophenyl)methyl]pyrazol-3-yl]ethanimine.

Molecular Properties

• Compound Name: N-[1-[4-(1,1-difluoroethoxy)phenyl]ethenyl]-1-[5-methyl-1-[(3-nitrophenyl)methyl]pyrazol-3-yl]ethanimine
• PubChem CID: 89070691
• Molecular Formula: C23H22F2N4O3
• Molecular Weight: 440.45 g/mol
• Exact Mass: 440.17
• IUPAC Name: N-[1-[4-(1,1-difluoroethoxy)phenyl]ethenyl]-1-[5-methyl-1-[(3-nitrophenyl)methyl]pyrazol-3-yl]ethanimine
• SMILES: C=C(/N=C(\C)c1cc(C)n(Cc2cccc([N+](=O)[O-])c2)n1)c1ccc(OC(C)(F)F)cc1
• InChI: InChI=1S/C23H22F2N4O3/c1-15-12-22(27-28(15)14-18-6-5-7-20(13-18)29(30)31)17(3)26-16(2)19-8-10-21(11-9-19)32-23(4,24)25/h5-13H,2,14H2,1,3-4H3/b26-17+
• InChIKey: JPSLURIHBPTZEH-YZSQISJMSA-N
• XLogP: 5.62
• TPSA: 82.55 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.45
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-[1-[4-(1,1-difluoroethoxy)phenyl]ethenyl]-1-[5-methyl-1-[(3-nitrophenyl)methyl]pyrazol-3-yl]ethanimine?

The IUPAC name of N-[1-[4-(1,1-difluoroethoxy)phenyl]ethenyl]-1-[5-methyl-1-[(3-nitrophenyl)methyl]pyrazol-3-yl]ethanimine (CID 89070691) is N-[1-[4-(1,1-difluoroethoxy)phenyl]ethenyl]-1-[5-methyl-1-[(3-nitrophenyl)methyl]pyrazol-3-yl]ethanimine.

What is the SMILES notation for N-[1-[4-(1,1-difluoroethoxy)phenyl]ethenyl]-1-[5-methyl-1-[(3-nitrophenyl)methyl]pyrazol-3-yl]ethanimine?

The canonical SMILES for N-[1-[4-(1,1-difluoroethoxy)phenyl]ethenyl]-1-[5-methyl-1-[(3-nitrophenyl)methyl]pyrazol-3-yl]ethanimine is C=C(/N=C(\C)c1cc(C)n(Cc2cccc([N+](=O)[O-])c2)n1)c1ccc(OC(C)(F)F)cc1.

What is the InChIKey of N-[1-[4-(1,1-difluoroethoxy)phenyl]ethenyl]-1-[5-methyl-1-[(3-nitrophenyl)methyl]pyrazol-3-yl]ethanimine?

The InChIKey is JPSLURIHBPTZEH-YZSQISJMSA-N. The full InChI is InChI=1S/C23H22F2N4O3/c1-15-12-22(27-28(15)14-18-6-5-7-20(13-18)29(30)31)17(3)26-16(2)19-8-10-21(11-9-19)32-23(4,24)25/h5-13H,2,14H2,1,3-4H3/b26-17+.

What are the key properties of N-[1-[4-(1,1-difluoroethoxy)phenyl]ethenyl]-1-[5-methyl-1-[(3-nitrophenyl)methyl]pyrazol-3-yl]ethanimine?

N-[1-[4-(1,1-difluoroethoxy)phenyl]ethenyl]-1-[5-methyl-1-[(3-nitrophenyl)methyl]pyrazol-3-yl]ethanimine has a molecular weight of 440.45 g/mol, XLogP of 5.62, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[4-(1,1-difluoroethoxy)phenyl]ethenyl]-1-[5-methyl-1-[(3-nitrophenyl)methyl]pyrazol-3-yl]ethanimine is sourced from PubChem (CID 89070691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).