1-[(3S,3aR,7E)-3-(3-nitrophenyl)-7-[(3-nitrophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(2-fluorophenoxy)ethanone

C28H23FN4O6 — CID 98393824

About 1-[(3S,3aR,7E)-3-(3-nitrophenyl)-7-[(3-nitrophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(2-fluorophenoxy)ethanone

1-[(3S,3aR,7E)-3-(3-nitrophenyl)-7-[(3-nitrophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(2-fluorophenoxy)ethanone (PubChem CID 98393824) has the molecular formula C28H23FN4O6 and a molecular weight of 530.51 g/mol. Its IUPAC name is 1-[(3S,3aR,7E)-3-(3-nitrophenyl)-7-[(3-nitrophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(2-fluorophenoxy)ethanone.

Molecular Properties

• Compound Name: 1-[(3S,3aR,7E)-3-(3-nitrophenyl)-7-[(3-nitrophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(2-fluorophenoxy)ethanone
• PubChem CID: 98393824
• Molecular Formula: C28H23FN4O6
• Molecular Weight: 530.51 g/mol
• Exact Mass: 530.16
• IUPAC Name: 1-[(3S,3aR,7E)-3-(3-nitrophenyl)-7-[(3-nitrophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(2-fluorophenoxy)ethanone
• SMILES: O=C(COc1ccccc1F)N1N=C2/C(=C/c3cccc([N+](=O)[O-])c3)CCC[C@@H]2[C@H]1c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C28H23FN4O6/c29-24-12-1-2-13-25(24)39-17-26(34)31-28(20-8-4-10-22(16-20)33(37)38)23-11-5-7-19(27(23)30-31)14-18-6-3-9-21(15-18)32(35)36/h1-4,6,8-10,12-16,23,28H,5,7,11,17H2/b19-14+/t23-,28+/m0/s1
• InChIKey: CUGWAOBSKLDCJW-USEOWCDNSA-N
• XLogP: 5.84
• TPSA: 128.18 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.51
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,3aR,7E)-3-(3-nitrophenyl)-7-[(3-nitrophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(2-fluorophenoxy)ethanone?

The IUPAC name of 1-[(3S,3aR,7E)-3-(3-nitrophenyl)-7-[(3-nitrophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(2-fluorophenoxy)ethanone (CID 98393824) is 1-[(3S,3aR,7E)-3-(3-nitrophenyl)-7-[(3-nitrophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(2-fluorophenoxy)ethanone.

What is the SMILES notation for 1-[(3S,3aR,7E)-3-(3-nitrophenyl)-7-[(3-nitrophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(2-fluorophenoxy)ethanone?

The canonical SMILES for 1-[(3S,3aR,7E)-3-(3-nitrophenyl)-7-[(3-nitrophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(2-fluorophenoxy)ethanone is O=C(COc1ccccc1F)N1N=C2/C(=C/c3cccc([N+](=O)[O-])c3)CCC[C@@H]2[C@H]1c1cccc([N+](=O)[O-])c1.

What is the InChIKey of 1-[(3S,3aR,7E)-3-(3-nitrophenyl)-7-[(3-nitrophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(2-fluorophenoxy)ethanone?

The InChIKey is CUGWAOBSKLDCJW-USEOWCDNSA-N. The full InChI is InChI=1S/C28H23FN4O6/c29-24-12-1-2-13-25(24)39-17-26(34)31-28(20-8-4-10-22(16-20)33(37)38)23-11-5-7-19(27(23)30-31)14-18-6-3-9-21(15-18)32(35)36/h1-4,6,8-10,12-16,23,28H,5,7,11,17H2/b19-14+/t23-,28+/m0/s1.

What are the key properties of 1-[(3S,3aR,7E)-3-(3-nitrophenyl)-7-[(3-nitrophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(2-fluorophenoxy)ethanone?

1-[(3S,3aR,7E)-3-(3-nitrophenyl)-7-[(3-nitrophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(2-fluorophenoxy)ethanone has a molecular weight of 530.51 g/mol, XLogP of 5.84, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S,3aR,7E)-3-(3-nitrophenyl)-7-[(3-nitrophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(2-fluorophenoxy)ethanone is sourced from PubChem (CID 98393824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).