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

C31H28N4O2 — CID 3112547

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

N-[[4-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]phenyl]methylideneamino]-4-methylbenzamide (PubChem CID 3112547) has the molecular formula C31H28N4O2 and a molecular weight of 488.59 g/mol. Its IUPAC name is N-[[4-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]phenyl]methylideneamino]-4-methylbenzamide.

Molecular Properties

• Compound Name: N-[[4-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]phenyl]methylideneamino]-4-methylbenzamide
• PubChem CID: 3112547
• Molecular Formula: C31H28N4O2
• Molecular Weight: 488.59 g/mol
• Exact Mass: 488.22
• IUPAC Name: N-[[4-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]phenyl]methylideneamino]-4-methylbenzamide
• SMILES: COc1ccc(C2CC(c3ccccc3)=NN2c2ccc(C=NNC(=O)c3ccc(C)cc3)cc2)cc1
• InChI: InChI=1S/C31H28N4O2/c1-22-8-12-26(13-9-22)31(36)33-32-21-23-10-16-27(17-11-23)35-30(25-14-18-28(37-2)19-15-25)20-29(34-35)24-6-4-3-5-7-24/h3-19,21,30H,20H2,1-2H3,(H,33,36)
• InChIKey: VCAPDCMPUPMHRS-UHFFFAOYSA-N
• XLogP: 6.12
• TPSA: 66.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.59
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-[[4-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]phenyl]methylideneamino]-4-methylbenzamide?

The IUPAC name of N-[[4-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]phenyl]methylideneamino]-4-methylbenzamide (CID 3112547) is N-[[4-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]phenyl]methylideneamino]-4-methylbenzamide.

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

The canonical SMILES for N-[[4-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]phenyl]methylideneamino]-4-methylbenzamide is COc1ccc(C2CC(c3ccccc3)=NN2c2ccc(C=NNC(=O)c3ccc(C)cc3)cc2)cc1.

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

The InChIKey is VCAPDCMPUPMHRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N4O2/c1-22-8-12-26(13-9-22)31(36)33-32-21-23-10-16-27(17-11-23)35-30(25-14-18-28(37-2)19-15-25)20-29(34-35)24-6-4-3-5-7-24/h3-19,21,30H,20H2,1-2H3,(H,33,36).

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

N-[[4-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]phenyl]methylideneamino]-4-methylbenzamide has a molecular weight of 488.59 g/mol, XLogP of 6.12, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]phenyl]methylideneamino]-4-methylbenzamide is sourced from PubChem (CID 3112547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).