N-[(Z)-[4-[(3S)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]phenyl]methylideneamino]-4-nitrobenzamide

C29H23N5O3 — CID 41033095

About N-[(Z)-[4-[(3S)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]phenyl]methylideneamino]-4-nitrobenzamide

N-[(Z)-[4-[(3S)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]phenyl]methylideneamino]-4-nitrobenzamide (PubChem CID 41033095) has the molecular formula C29H23N5O3 and a molecular weight of 489.54 g/mol. Its IUPAC name is N-[(Z)-[4-[(3S)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]phenyl]methylideneamino]-4-nitrobenzamide.

Molecular Properties

• Compound Name: N-[(Z)-[4-[(3S)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]phenyl]methylideneamino]-4-nitrobenzamide
• PubChem CID: 41033095
• Molecular Formula: C29H23N5O3
• Molecular Weight: 489.54 g/mol
• Exact Mass: 489.18
• IUPAC Name: N-[(Z)-[4-[(3S)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]phenyl]methylideneamino]-4-nitrobenzamide
• SMILES: O=C(N/N=C\c1ccc(N2N=C(c3ccccc3)C[C@H]2c2ccccc2)cc1)c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C29H23N5O3/c35-29(24-13-17-26(18-14-24)34(36)37)31-30-20-21-11-15-25(16-12-21)33-28(23-9-5-2-6-10-23)19-27(32-33)22-7-3-1-4-8-22/h1-18,20,28H,19H2,(H,31,35)/b30-20-/t28-/m0/s1
• InChIKey: DAWCIQVYDHOBOA-ASYBXRLASA-N
• XLogP: 5.71
• TPSA: 100.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.54
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	1
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-[(Z)-[4-[(3S)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]phenyl]methylideneamino]-4-nitrobenzamide?

The IUPAC name of N-[(Z)-[4-[(3S)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]phenyl]methylideneamino]-4-nitrobenzamide (CID 41033095) is N-[(Z)-[4-[(3S)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]phenyl]methylideneamino]-4-nitrobenzamide.

What is the SMILES notation for N-[(Z)-[4-[(3S)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]phenyl]methylideneamino]-4-nitrobenzamide?

The canonical SMILES for N-[(Z)-[4-[(3S)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]phenyl]methylideneamino]-4-nitrobenzamide is O=C(N/N=C\c1ccc(N2N=C(c3ccccc3)C[C@H]2c2ccccc2)cc1)c1ccc([N+](=O)[O-])cc1.

What is the InChIKey of N-[(Z)-[4-[(3S)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]phenyl]methylideneamino]-4-nitrobenzamide?

The InChIKey is DAWCIQVYDHOBOA-ASYBXRLASA-N. The full InChI is InChI=1S/C29H23N5O3/c35-29(24-13-17-26(18-14-24)34(36)37)31-30-20-21-11-15-25(16-12-21)33-28(23-9-5-2-6-10-23)19-27(32-33)22-7-3-1-4-8-22/h1-18,20,28H,19H2,(H,31,35)/b30-20-/t28-/m0/s1.

What are the key properties of N-[(Z)-[4-[(3S)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]phenyl]methylideneamino]-4-nitrobenzamide?

N-[(Z)-[4-[(3S)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]phenyl]methylideneamino]-4-nitrobenzamide has a molecular weight of 489.54 g/mol, XLogP of 5.71, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-[4-[(3S)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]phenyl]methylideneamino]-4-nitrobenzamide is sourced from PubChem (CID 41033095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).