N-[(E)-[4-[(3R)-3-(4-ethoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]phenyl]methylideneamino]pyridine-4-carboxamide

C30H27N5O2 — CID 51671903

About N-[(E)-[4-[(3R)-3-(4-ethoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]phenyl]methylideneamino]pyridine-4-carboxamide

N-[(E)-[4-[(3R)-3-(4-ethoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]phenyl]methylideneamino]pyridine-4-carboxamide (PubChem CID 51671903) has the molecular formula C30H27N5O2 and a molecular weight of 489.58 g/mol. Its IUPAC name is N-[(E)-[4-[(3R)-3-(4-ethoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]phenyl]methylideneamino]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: N-[(E)-[4-[(3R)-3-(4-ethoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]phenyl]methylideneamino]pyridine-4-carboxamide
• PubChem CID: 51671903
• Molecular Formula: C30H27N5O2
• Molecular Weight: 489.58 g/mol
• Exact Mass: 489.22
• IUPAC Name: N-[(E)-[4-[(3R)-3-(4-ethoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]phenyl]methylideneamino]pyridine-4-carboxamide
• SMILES: CCOc1ccc([C@H]2CC(c3ccccc3)=NN2c2ccc(/C=N/NC(=O)c3ccncc3)cc2)cc1
• InChI: InChI=1S/C30H27N5O2/c1-2-37-27-14-10-24(11-15-27)29-20-28(23-6-4-3-5-7-23)34-35(29)26-12-8-22(9-13-26)21-32-33-30(36)25-16-18-31-19-17-25/h3-19,21,29H,2,20H2,1H3,(H,33,36)/b32-21+/t29-/m1/s1
• InChIKey: VJLGECCEYYZFGA-PUFQGMHOSA-N
• XLogP: 5.60
• TPSA: 79.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.58
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-[(E)-[4-[(3R)-3-(4-ethoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]phenyl]methylideneamino]pyridine-4-carboxamide?

The IUPAC name of N-[(E)-[4-[(3R)-3-(4-ethoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]phenyl]methylideneamino]pyridine-4-carboxamide (CID 51671903) is N-[(E)-[4-[(3R)-3-(4-ethoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]phenyl]methylideneamino]pyridine-4-carboxamide.

What is the SMILES notation for N-[(E)-[4-[(3R)-3-(4-ethoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]phenyl]methylideneamino]pyridine-4-carboxamide?

The canonical SMILES for N-[(E)-[4-[(3R)-3-(4-ethoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]phenyl]methylideneamino]pyridine-4-carboxamide is CCOc1ccc([C@H]2CC(c3ccccc3)=NN2c2ccc(/C=N/NC(=O)c3ccncc3)cc2)cc1.

What is the InChIKey of N-[(E)-[4-[(3R)-3-(4-ethoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]phenyl]methylideneamino]pyridine-4-carboxamide?

The InChIKey is VJLGECCEYYZFGA-PUFQGMHOSA-N. The full InChI is InChI=1S/C30H27N5O2/c1-2-37-27-14-10-24(11-15-27)29-20-28(23-6-4-3-5-7-23)34-35(29)26-12-8-22(9-13-26)21-32-33-30(36)25-16-18-31-19-17-25/h3-19,21,29H,2,20H2,1H3,(H,33,36)/b32-21+/t29-/m1/s1.

What are the key properties of N-[(E)-[4-[(3R)-3-(4-ethoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]phenyl]methylideneamino]pyridine-4-carboxamide?

N-[(E)-[4-[(3R)-3-(4-ethoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]phenyl]methylideneamino]pyridine-4-carboxamide has a molecular weight of 489.58 g/mol, XLogP of 5.60, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-[4-[(3R)-3-(4-ethoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]phenyl]methylideneamino]pyridine-4-carboxamide is sourced from PubChem (CID 51671903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).