2-[(3S,3aR,7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazole-2-carbonyl]-6-nitrobenzoic acid

C28H23N3O5 — CID 25358667

About 2-[(3S,3aR,7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazole-2-carbonyl]-6-nitrobenzoic acid

2-[(3S,3aR,7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazole-2-carbonyl]-6-nitrobenzoic acid (PubChem CID 25358667) has the molecular formula C28H23N3O5 and a molecular weight of 481.51 g/mol. Its IUPAC name is 2-[(3S,3aR,7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazole-2-carbonyl]-6-nitrobenzoic acid.

Molecular Properties

• Compound Name: 2-[(3S,3aR,7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazole-2-carbonyl]-6-nitrobenzoic acid
• PubChem CID: 25358667
• Molecular Formula: C28H23N3O5
• Molecular Weight: 481.51 g/mol
• Exact Mass: 481.16
• IUPAC Name: 2-[(3S,3aR,7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazole-2-carbonyl]-6-nitrobenzoic acid
• SMILES: O=C(O)c1c(C(=O)N2N=C3/C(=C/c4ccccc4)CCC[C@@H]3[C@H]2c2ccccc2)cccc1[N+](=O)[O-]
• InChI: InChI=1S/C28H23N3O5/c32-27(21-14-8-16-23(31(35)36)24(21)28(33)34)30-26(19-11-5-2-6-12-19)22-15-7-13-20(25(22)29-30)17-18-9-3-1-4-10-18/h1-6,8-12,14,16-17,22,26H,7,13,15H2,(H,33,34)/b20-17+/t22-,26+/m0/s1
• InChIKey: SLQDOJHPBKTUGO-HAAWYONQSA-N
• XLogP: 5.73
• TPSA: 113.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.51
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 2-[(3S,3aR,7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazole-2-carbonyl]-6-nitrobenzoic acid?

The IUPAC name of 2-[(3S,3aR,7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazole-2-carbonyl]-6-nitrobenzoic acid (CID 25358667) is 2-[(3S,3aR,7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazole-2-carbonyl]-6-nitrobenzoic acid.

What is the SMILES notation for 2-[(3S,3aR,7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazole-2-carbonyl]-6-nitrobenzoic acid?

The canonical SMILES for 2-[(3S,3aR,7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazole-2-carbonyl]-6-nitrobenzoic acid is O=C(O)c1c(C(=O)N2N=C3/C(=C/c4ccccc4)CCC[C@@H]3[C@H]2c2ccccc2)cccc1[N+](=O)[O-].

What is the InChIKey of 2-[(3S,3aR,7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazole-2-carbonyl]-6-nitrobenzoic acid?

The InChIKey is SLQDOJHPBKTUGO-HAAWYONQSA-N. The full InChI is InChI=1S/C28H23N3O5/c32-27(21-14-8-16-23(31(35)36)24(21)28(33)34)30-26(19-11-5-2-6-12-19)22-15-7-13-20(25(22)29-30)17-18-9-3-1-4-10-18/h1-6,8-12,14,16-17,22,26H,7,13,15H2,(H,33,34)/b20-17+/t22-,26+/m0/s1.

What are the key properties of 2-[(3S,3aR,7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazole-2-carbonyl]-6-nitrobenzoic acid?

2-[(3S,3aR,7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazole-2-carbonyl]-6-nitrobenzoic acid has a molecular weight of 481.51 g/mol, XLogP of 5.73, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S,3aR,7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazole-2-carbonyl]-6-nitrobenzoic acid is sourced from PubChem (CID 25358667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).