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

C28H23FN6O4 — CID 6547466

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

(3aR,6aS)-5-(3-fluorophenyl)-3-[2-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (PubChem CID 6547466) has the molecular formula C28H23FN6O4 and a molecular weight of 526.53 g/mol. Its IUPAC name is (3aR,6aS)-5-(3-fluorophenyl)-3-[2-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.

Molecular Properties

• Compound Name: (3aR,6aS)-5-(3-fluorophenyl)-3-[2-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
• PubChem CID: 6547466
• Molecular Formula: C28H23FN6O4
• Molecular Weight: 526.53 g/mol
• Exact Mass: 526.18
• IUPAC Name: (3aR,6aS)-5-(3-fluorophenyl)-3-[2-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
• SMILES: COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)CN2N=N[C@@H]3C(=O)N(c4cccc(F)c4)C(=O)[C@@H]32)cc1
• InChI: InChI=1S/C28H23FN6O4/c1-39-21-12-10-18(11-13-21)23-15-22(17-6-3-2-4-7-17)31-35(23)24(36)16-33-26-25(30-32-33)27(37)34(28(26)38)20-9-5-8-19(29)14-20/h2-14,23,25-26H,15-16H2,1H3/t23-,25-,26+/m0/s1
• InChIKey: ZRKNTBZKTMDLDC-AYRHNUGRSA-N
• XLogP: 3.51
• TPSA: 107.24 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.53
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3aR,6aS)-5-(3-fluorophenyl)-3-[2-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (CID 6547466) is (3aR,6aS)-5-(3-fluorophenyl)-3-[2-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.

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

The canonical SMILES for (3aR,6aS)-5-(3-fluorophenyl)-3-[2-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)CN2N=N[C@@H]3C(=O)N(c4cccc(F)c4)C(=O)[C@@H]32)cc1.

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

The InChIKey is ZRKNTBZKTMDLDC-AYRHNUGRSA-N. The full InChI is InChI=1S/C28H23FN6O4/c1-39-21-12-10-18(11-13-21)23-15-22(17-6-3-2-4-7-17)31-35(23)24(36)16-33-26-25(30-32-33)27(37)34(28(26)38)20-9-5-8-19(29)14-20/h2-14,23,25-26H,15-16H2,1H3/t23-,25-,26+/m0/s1.

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

(3aR,6aS)-5-(3-fluorophenyl)-3-[2-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione has a molecular weight of 526.53 g/mol, XLogP of 3.51, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,6aS)-5-(3-fluorophenyl)-3-[2-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is sourced from PubChem (CID 6547466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).