[(3R,3aS,7E)-3-(3-nitrophenyl)-7-[(3-nitrophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(furan-2-yl)methanone

C25H20N4O6 — CID 51668950

About [(3R,3aS,7E)-3-(3-nitrophenyl)-7-[(3-nitrophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(furan-2-yl)methanone

[(3R,3aS,7E)-3-(3-nitrophenyl)-7-[(3-nitrophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(furan-2-yl)methanone (PubChem CID 51668950) has the molecular formula C25H20N4O6 and a molecular weight of 472.46 g/mol. Its IUPAC name is [(3R,3aS,7E)-3-(3-nitrophenyl)-7-[(3-nitrophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(furan-2-yl)methanone.

Molecular Properties

• Compound Name: [(3R,3aS,7E)-3-(3-nitrophenyl)-7-[(3-nitrophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(furan-2-yl)methanone
• PubChem CID: 51668950
• Molecular Formula: C25H20N4O6
• Molecular Weight: 472.46 g/mol
• Exact Mass: 472.14
• IUPAC Name: [(3R,3aS,7E)-3-(3-nitrophenyl)-7-[(3-nitrophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(furan-2-yl)methanone
• SMILES: O=C(c1ccco1)N1N=C2/C(=C/c3cccc([N+](=O)[O-])c3)CCC[C@H]2[C@@H]1c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C25H20N4O6/c30-25(22-11-4-12-35-22)27-24(18-7-2-9-20(15-18)29(33)34)21-10-3-6-17(23(21)26-27)13-16-5-1-8-19(14-16)28(31)32/h1-2,4-5,7-9,11-15,21,24H,3,6,10H2/b17-13+/t21-,24+/m1/s1
• InChIKey: ODAXEJLETUYBIE-KLLTYKNHSA-N
• XLogP: 5.53
• TPSA: 132.09 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.46
LogP ≤ 5	5.53
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 [(3R,3aS,7E)-3-(3-nitrophenyl)-7-[(3-nitrophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(furan-2-yl)methanone?

The IUPAC name of [(3R,3aS,7E)-3-(3-nitrophenyl)-7-[(3-nitrophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(furan-2-yl)methanone (CID 51668950) is [(3R,3aS,7E)-3-(3-nitrophenyl)-7-[(3-nitrophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(furan-2-yl)methanone.

What is the SMILES notation for [(3R,3aS,7E)-3-(3-nitrophenyl)-7-[(3-nitrophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(furan-2-yl)methanone?

The canonical SMILES for [(3R,3aS,7E)-3-(3-nitrophenyl)-7-[(3-nitrophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(furan-2-yl)methanone is O=C(c1ccco1)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 [(3R,3aS,7E)-3-(3-nitrophenyl)-7-[(3-nitrophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(furan-2-yl)methanone?

The InChIKey is ODAXEJLETUYBIE-KLLTYKNHSA-N. The full InChI is InChI=1S/C25H20N4O6/c30-25(22-11-4-12-35-22)27-24(18-7-2-9-20(15-18)29(33)34)21-10-3-6-17(23(21)26-27)13-16-5-1-8-19(14-16)28(31)32/h1-2,4-5,7-9,11-15,21,24H,3,6,10H2/b17-13+/t21-,24+/m1/s1.

What are the key properties of [(3R,3aS,7E)-3-(3-nitrophenyl)-7-[(3-nitrophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(furan-2-yl)methanone?

[(3R,3aS,7E)-3-(3-nitrophenyl)-7-[(3-nitrophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(furan-2-yl)methanone has a molecular weight of 472.46 g/mol, XLogP of 5.53, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,3aS,7E)-3-(3-nitrophenyl)-7-[(3-nitrophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(furan-2-yl)methanone is sourced from PubChem (CID 51668950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).