1-[4-[(3S)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]phenyl]-N-(3-nitrophenyl)methanimine

C28H22N4O2 — CID 40901413

About 1-[4-[(3S)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]phenyl]-N-(3-nitrophenyl)methanimine

1-[4-[(3S)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]phenyl]-N-(3-nitrophenyl)methanimine (PubChem CID 40901413) has the molecular formula C28H22N4O2 and a molecular weight of 446.51 g/mol. Its IUPAC name is 1-[4-[(3S)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]phenyl]-N-(3-nitrophenyl)methanimine.

Molecular Properties

• Compound Name: 1-[4-[(3S)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]phenyl]-N-(3-nitrophenyl)methanimine
• PubChem CID: 40901413
• Molecular Formula: C28H22N4O2
• Molecular Weight: 446.51 g/mol
• Exact Mass: 446.17
• IUPAC Name: 1-[4-[(3S)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]phenyl]-N-(3-nitrophenyl)methanimine
• SMILES: O=[N+]([O-])c1cccc(/N=C/c2ccc(N3N=C(c4ccccc4)C[C@H]3c3ccccc3)cc2)c1
• InChI: InChI=1S/C28H22N4O2/c33-32(34)26-13-7-12-24(18-26)29-20-21-14-16-25(17-15-21)31-28(23-10-5-2-6-11-23)19-27(30-31)22-8-3-1-4-9-22/h1-18,20,28H,19H2/b29-20+/t28-/m0/s1
• InChIKey: VMSSRFACACSPJK-YXCSQOMQSA-N
• XLogP: 6.70
• TPSA: 71.10 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.51
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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 1-[4-[(3S)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]phenyl]-N-(3-nitrophenyl)methanimine?

The IUPAC name of 1-[4-[(3S)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]phenyl]-N-(3-nitrophenyl)methanimine (CID 40901413) is 1-[4-[(3S)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]phenyl]-N-(3-nitrophenyl)methanimine.

What is the SMILES notation for 1-[4-[(3S)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]phenyl]-N-(3-nitrophenyl)methanimine?

The canonical SMILES for 1-[4-[(3S)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]phenyl]-N-(3-nitrophenyl)methanimine is O=[N+]([O-])c1cccc(/N=C/c2ccc(N3N=C(c4ccccc4)C[C@H]3c3ccccc3)cc2)c1.

What is the InChIKey of 1-[4-[(3S)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]phenyl]-N-(3-nitrophenyl)methanimine?

The InChIKey is VMSSRFACACSPJK-YXCSQOMQSA-N. The full InChI is InChI=1S/C28H22N4O2/c33-32(34)26-13-7-12-24(18-26)29-20-21-14-16-25(17-15-21)31-28(23-10-5-2-6-11-23)19-27(30-31)22-8-3-1-4-9-22/h1-18,20,28H,19H2/b29-20+/t28-/m0/s1.

What are the key properties of 1-[4-[(3S)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]phenyl]-N-(3-nitrophenyl)methanimine?

1-[4-[(3S)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]phenyl]-N-(3-nitrophenyl)methanimine has a molecular weight of 446.51 g/mol, XLogP of 6.70, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(3S)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]phenyl]-N-(3-nitrophenyl)methanimine is sourced from PubChem (CID 40901413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).