(3aS,6aR)-5-(3-fluorophenyl)-3-[2-[(3R)-5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione

C31H23FN6O3 — CID 100823379

About (3aS,6aR)-5-(3-fluorophenyl)-3-[2-[(3R)-5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione

(3aS,6aR)-5-(3-fluorophenyl)-3-[2-[(3R)-5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (PubChem CID 100823379) has the molecular formula C31H23FN6O3 and a molecular weight of 546.56 g/mol. Its IUPAC name is (3aS,6aR)-5-(3-fluorophenyl)-3-[2-[(3R)-5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.

Molecular Properties

• Compound Name: (3aS,6aR)-5-(3-fluorophenyl)-3-[2-[(3R)-5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
• PubChem CID: 100823379
• Molecular Formula: C31H23FN6O3
• Molecular Weight: 546.56 g/mol
• Exact Mass: 546.18
• IUPAC Name: (3aS,6aR)-5-(3-fluorophenyl)-3-[2-[(3R)-5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
• SMILES: O=C1[C@@H]2[C@@H](N=NN2CC(=O)N2N=C(c3ccc4ccccc4c3)C[C@@H]2c2ccccc2)C(=O)N1c1cccc(F)c1
• InChI: InChI=1S/C31H23FN6O3/c32-23-11-6-12-24(16-23)37-30(40)28-29(31(37)41)36(35-33-28)18-27(39)38-26(20-8-2-1-3-9-20)17-25(34-38)22-14-13-19-7-4-5-10-21(19)15-22/h1-16,26,28-29H,17-18H2/t26-,28-,29+/m1/s1
• InChIKey: KWTNRJJQQQYHRL-CMYDWJSCSA-N
• XLogP: 4.65
• TPSA: 98.01 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.56
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-5-(3-fluorophenyl)-3-[2-[(3R)-5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?

The IUPAC name of (3aS,6aR)-5-(3-fluorophenyl)-3-[2-[(3R)-5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (CID 100823379) is (3aS,6aR)-5-(3-fluorophenyl)-3-[2-[(3R)-5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.

What is the SMILES notation for (3aS,6aR)-5-(3-fluorophenyl)-3-[2-[(3R)-5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?

The canonical SMILES for (3aS,6aR)-5-(3-fluorophenyl)-3-[2-[(3R)-5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is O=C1[C@@H]2[C@@H](N=NN2CC(=O)N2N=C(c3ccc4ccccc4c3)C[C@@H]2c2ccccc2)C(=O)N1c1cccc(F)c1.

What is the InChIKey of (3aS,6aR)-5-(3-fluorophenyl)-3-[2-[(3R)-5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?

The InChIKey is KWTNRJJQQQYHRL-CMYDWJSCSA-N. The full InChI is InChI=1S/C31H23FN6O3/c32-23-11-6-12-24(16-23)37-30(40)28-29(31(37)41)36(35-33-28)18-27(39)38-26(20-8-2-1-3-9-20)17-25(34-38)22-14-13-19-7-4-5-10-21(19)15-22/h1-16,26,28-29H,17-18H2/t26-,28-,29+/m1/s1.

What are the key properties of (3aS,6aR)-5-(3-fluorophenyl)-3-[2-[(3R)-5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?

(3aS,6aR)-5-(3-fluorophenyl)-3-[2-[(3R)-5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione has a molecular weight of 546.56 g/mol, XLogP of 4.65, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6aR)-5-(3-fluorophenyl)-3-[2-[(3R)-5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is sourced from PubChem (CID 100823379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).