(3aS,6aR)-3-[2-[(3S,3aR,7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-(4-chlorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione

C32H27ClN6O3 — CID 124764196

About (3aS,6aR)-3-[2-[(3S,3aR,7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-(4-chlorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione

(3aS,6aR)-3-[2-[(3S,3aR,7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-(4-chlorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (PubChem CID 124764196) has the molecular formula C32H27ClN6O3 and a molecular weight of 579.06 g/mol. Its IUPAC name is (3aS,6aR)-3-[2-[(3S,3aR,7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-(4-chlorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.

Molecular Properties

• Compound Name: (3aS,6aR)-3-[2-[(3S,3aR,7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-(4-chlorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
• PubChem CID: 124764196
• Molecular Formula: C32H27ClN6O3
• Molecular Weight: 579.06 g/mol
• Exact Mass: 578.18
• IUPAC Name: (3aS,6aR)-3-[2-[(3S,3aR,7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-(4-chlorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
• SMILES: O=C1[C@@H]2[C@@H](N=NN2CC(=O)N2N=C3/C(=C/c4ccccc4)CCC[C@@H]3[C@H]2c2ccccc2)C(=O)N1c1ccc(Cl)cc1
• InChI: InChI=1S/C32H27ClN6O3/c33-23-14-16-24(17-15-23)38-31(41)28-30(32(38)42)37(36-34-28)19-26(40)39-29(21-10-5-2-6-11-21)25-13-7-12-22(27(25)35-39)18-20-8-3-1-4-9-20/h1-6,8-11,14-18,25,28-30H,7,12-13,19H2/b22-18+/t25-,28+,29+,30-/m0/s1
• InChIKey: MFZYEXICOLNILH-AUBHNSGLSA-N
• XLogP: 5.46
• TPSA: 98.01 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.06
LogP ≤ 5	5.46
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)-3-[2-[(3S,3aR,7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-(4-chlorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?

The IUPAC name of (3aS,6aR)-3-[2-[(3S,3aR,7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-(4-chlorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione (CID 124764196) is (3aS,6aR)-3-[2-[(3S,3aR,7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-(4-chlorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione.

What is the SMILES notation for (3aS,6aR)-3-[2-[(3S,3aR,7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-(4-chlorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?

The canonical SMILES for (3aS,6aR)-3-[2-[(3S,3aR,7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-(4-chlorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is O=C1[C@@H]2[C@@H](N=NN2CC(=O)N2N=C3/C(=C/c4ccccc4)CCC[C@@H]3[C@H]2c2ccccc2)C(=O)N1c1ccc(Cl)cc1.

What is the InChIKey of (3aS,6aR)-3-[2-[(3S,3aR,7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-(4-chlorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?

The InChIKey is MFZYEXICOLNILH-AUBHNSGLSA-N. The full InChI is InChI=1S/C32H27ClN6O3/c33-23-14-16-24(17-15-23)38-31(41)28-30(32(38)42)37(36-34-28)19-26(40)39-29(21-10-5-2-6-11-21)25-13-7-12-22(27(25)35-39)18-20-8-3-1-4-9-20/h1-6,8-11,14-18,25,28-30H,7,12-13,19H2/b22-18+/t25-,28+,29+,30-/m0/s1.

What are the key properties of (3aS,6aR)-3-[2-[(3S,3aR,7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-(4-chlorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione?

(3aS,6aR)-3-[2-[(3S,3aR,7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-(4-chlorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione has a molecular weight of 579.06 g/mol, XLogP of 5.46, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6aR)-3-[2-[(3S,3aR,7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-(4-chlorophenyl)-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione is sourced from PubChem (CID 124764196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).