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

C30H26N4O — CID 40911298

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

N-[(Z)-[4-[(3R)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]phenyl]methylideneamino]-4-methylbenzamide (PubChem CID 40911298) has the molecular formula C30H26N4O and a molecular weight of 458.57 g/mol. Its IUPAC name is N-[(Z)-[4-[(3R)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]phenyl]methylideneamino]-4-methylbenzamide.

Molecular Properties

• Compound Name: N-[(Z)-[4-[(3R)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]phenyl]methylideneamino]-4-methylbenzamide
• PubChem CID: 40911298
• Molecular Formula: C30H26N4O
• Molecular Weight: 458.57 g/mol
• Exact Mass: 458.21
• IUPAC Name: N-[(Z)-[4-[(3R)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]phenyl]methylideneamino]-4-methylbenzamide
• SMILES: Cc1ccc(C(=O)N/N=C\c2ccc(N3N=C(c4ccccc4)C[C@@H]3c3ccccc3)cc2)cc1
• InChI: InChI=1S/C30H26N4O/c1-22-12-16-26(17-13-22)30(35)32-31-21-23-14-18-27(19-15-23)34-29(25-10-6-3-7-11-25)20-28(33-34)24-8-4-2-5-9-24/h2-19,21,29H,20H2,1H3,(H,32,35)/b31-21-/t29-/m1/s1
• InChIKey: AWASCKKJZOODHO-OGBGOWNMSA-N
• XLogP: 6.11
• TPSA: 57.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.57
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[4-[(3R)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]phenyl]methylideneamino]-4-methylbenzamide?

The IUPAC name of N-[(Z)-[4-[(3R)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]phenyl]methylideneamino]-4-methylbenzamide (CID 40911298) is N-[(Z)-[4-[(3R)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]phenyl]methylideneamino]-4-methylbenzamide.

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

The canonical SMILES for N-[(Z)-[4-[(3R)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]phenyl]methylideneamino]-4-methylbenzamide is Cc1ccc(C(=O)N/N=C\c2ccc(N3N=C(c4ccccc4)C[C@@H]3c3ccccc3)cc2)cc1.

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

The InChIKey is AWASCKKJZOODHO-OGBGOWNMSA-N. The full InChI is InChI=1S/C30H26N4O/c1-22-12-16-26(17-13-22)30(35)32-31-21-23-14-18-27(19-15-23)34-29(25-10-6-3-7-11-25)20-28(33-34)24-8-4-2-5-9-24/h2-19,21,29H,20H2,1H3,(H,32,35)/b31-21-/t29-/m1/s1.

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

N-[(Z)-[4-[(3R)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]phenyl]methylideneamino]-4-methylbenzamide has a molecular weight of 458.57 g/mol, XLogP of 6.11, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-[4-[(3R)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]phenyl]methylideneamino]-4-methylbenzamide is sourced from PubChem (CID 40911298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).