(3aR,6aR)-3-[2-[(3R)-5-naphthalen-1-yl-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-phenyl-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione

C31H24N6O3 — CID 27646474

About (3aR,6aR)-3-[2-[(3R)-5-naphthalen-1-yl-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-phenyl-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione

(3aR,6aR)-3-[2-[(3R)-5-naphthalen-1-yl-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-phenyl-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (PubChem CID 27646474) has the molecular formula C31H24N6O3 and a molecular weight of 528.57 g/mol. Its IUPAC name is (3aR,6aR)-3-[2-[(3R)-5-naphthalen-1-yl-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-phenyl-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.

Molecular Properties

• Compound Name: (3aR,6aR)-3-[2-[(3R)-5-naphthalen-1-yl-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-phenyl-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
• PubChem CID: 27646474
• Molecular Formula: C31H24N6O3
• Molecular Weight: 528.57 g/mol
• Exact Mass: 528.19
• IUPAC Name: (3aR,6aR)-3-[2-[(3R)-5-naphthalen-1-yl-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-phenyl-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
• SMILES: O=C1[C@@H]2N=NN(CC(=O)N3N=C(c4cccc5ccccc45)C[C@@H]3c3ccccc3)[C@H]2C(=O)N1c1ccccc1
• InChI: InChI=1S/C31H24N6O3/c38-27(19-35-29-28(32-34-35)30(39)36(31(29)40)22-14-5-2-6-15-22)37-26(21-11-3-1-4-12-21)18-25(33-37)24-17-9-13-20-10-7-8-16-23(20)24/h1-17,26,28-29H,18-19H2/t26-,28-,29-/m1/s1
• InChIKey: QBICSAQNFIREBY-CRXYYGHGSA-N
• XLogP: 4.51
• TPSA: 98.01 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.57
LogP ≤ 5	4.51
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 (3aR,6aR)-3-[2-[(3R)-5-naphthalen-1-yl-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-phenyl-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?

The IUPAC name of (3aR,6aR)-3-[2-[(3R)-5-naphthalen-1-yl-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-phenyl-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (CID 27646474) is (3aR,6aR)-3-[2-[(3R)-5-naphthalen-1-yl-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-phenyl-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.

What is the SMILES notation for (3aR,6aR)-3-[2-[(3R)-5-naphthalen-1-yl-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-phenyl-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?

The canonical SMILES for (3aR,6aR)-3-[2-[(3R)-5-naphthalen-1-yl-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-phenyl-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is O=C1[C@@H]2N=NN(CC(=O)N3N=C(c4cccc5ccccc45)C[C@@H]3c3ccccc3)[C@H]2C(=O)N1c1ccccc1.

What is the InChIKey of (3aR,6aR)-3-[2-[(3R)-5-naphthalen-1-yl-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-phenyl-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?

The InChIKey is QBICSAQNFIREBY-CRXYYGHGSA-N. The full InChI is InChI=1S/C31H24N6O3/c38-27(19-35-29-28(32-34-35)30(39)36(31(29)40)22-14-5-2-6-15-22)37-26(21-11-3-1-4-12-21)18-25(33-37)24-17-9-13-20-10-7-8-16-23(20)24/h1-17,26,28-29H,18-19H2/t26-,28-,29-/m1/s1.

What are the key properties of (3aR,6aR)-3-[2-[(3R)-5-naphthalen-1-yl-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-phenyl-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?

(3aR,6aR)-3-[2-[(3R)-5-naphthalen-1-yl-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-phenyl-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione has a molecular weight of 528.57 g/mol, XLogP of 4.51, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,6aR)-3-[2-[(3R)-5-naphthalen-1-yl-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-phenyl-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is sourced from PubChem (CID 27646474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).