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

C27H20BrN7O5 — CID 98421590

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

(3aR,6aR)-3-[2-[(3S)-5-(4-bromophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-(4-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (PubChem CID 98421590) has the molecular formula C27H20BrN7O5 and a molecular weight of 602.41 g/mol. Its IUPAC name is (3aR,6aR)-3-[2-[(3S)-5-(4-bromophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-(4-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.

Molecular Properties

• Compound Name: (3aR,6aR)-3-[2-[(3S)-5-(4-bromophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-(4-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
• PubChem CID: 98421590
• Molecular Formula: C27H20BrN7O5
• Molecular Weight: 602.41 g/mol
• Exact Mass: 601.07
• IUPAC Name: (3aR,6aR)-3-[2-[(3S)-5-(4-bromophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-(4-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
• SMILES: O=C1[C@@H]2N=NN(CC(=O)N3N=C(c4ccc(Br)cc4)C[C@H]3c3ccccc3)[C@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C27H20BrN7O5/c28-18-8-6-16(7-9-18)21-14-22(17-4-2-1-3-5-17)34(30-21)23(36)15-32-25-24(29-31-32)26(37)33(27(25)38)19-10-12-20(13-11-19)35(39)40/h1-13,22,24-25H,14-15H2/t22-,24+,25+/m0/s1
• InChIKey: FVMDOKZVFGOTOU-ICDZXHCJSA-N
• XLogP: 4.03
• TPSA: 141.15 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.41
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (3aR,6aR)-3-[2-[(3S)-5-(4-bromophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-(4-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (CID 98421590) is (3aR,6aR)-3-[2-[(3S)-5-(4-bromophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-(4-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.

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

The canonical SMILES for (3aR,6aR)-3-[2-[(3S)-5-(4-bromophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-(4-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is O=C1[C@@H]2N=NN(CC(=O)N3N=C(c4ccc(Br)cc4)C[C@H]3c3ccccc3)[C@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1.

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

The InChIKey is FVMDOKZVFGOTOU-ICDZXHCJSA-N. The full InChI is InChI=1S/C27H20BrN7O5/c28-18-8-6-16(7-9-18)21-14-22(17-4-2-1-3-5-17)34(30-21)23(36)15-32-25-24(29-31-32)26(37)33(27(25)38)19-10-12-20(13-11-19)35(39)40/h1-13,22,24-25H,14-15H2/t22-,24+,25+/m0/s1.

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

(3aR,6aR)-3-[2-[(3S)-5-(4-bromophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-(4-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione has a molecular weight of 602.41 g/mol, XLogP of 4.03, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,6aR)-3-[2-[(3S)-5-(4-bromophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-(4-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is sourced from PubChem (CID 98421590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).