[(3S,3aS,7E)-3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(1-ethyl-4-nitropyrazol-3-yl)methanone

C30H33N5O5 — CID 98272522

About [(3S,3aS,7E)-3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(1-ethyl-4-nitropyrazol-3-yl)methanone

[(3S,3aS,7E)-3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(1-ethyl-4-nitropyrazol-3-yl)methanone (PubChem CID 98272522) has the molecular formula C30H33N5O5 and a molecular weight of 543.62 g/mol. Its IUPAC name is [(3S,3aS,7E)-3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(1-ethyl-4-nitropyrazol-3-yl)methanone.

Molecular Properties

• Compound Name: [(3S,3aS,7E)-3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(1-ethyl-4-nitropyrazol-3-yl)methanone
• PubChem CID: 98272522
• Molecular Formula: C30H33N5O5
• Molecular Weight: 543.62 g/mol
• Exact Mass: 543.25
• IUPAC Name: [(3S,3aS,7E)-3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(1-ethyl-4-nitropyrazol-3-yl)methanone
• SMILES: CCOc1ccc(/C=C2\CCC[C@@H]3C2=NN(C(=O)c2nn(CC)cc2[N+](=O)[O-])[C@@H]3c2ccc(OCC)cc2)cc1
• InChI: InChI=1S/C30H33N5O5/c1-4-33-19-26(35(37)38)28(31-33)30(36)34-29(21-12-16-24(17-13-21)40-6-3)25-9-7-8-22(27(25)32-34)18-20-10-14-23(15-11-20)39-5-2/h10-19,25,29H,4-9H2,1-3H3/b22-18+/t25-,29-/m1/s1
• InChIKey: JIZBZIOCNVYPER-NPDUBIEBSA-N
• XLogP: 6.05
• TPSA: 112.09 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.62
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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 [(3S,3aS,7E)-3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(1-ethyl-4-nitropyrazol-3-yl)methanone?

The IUPAC name of [(3S,3aS,7E)-3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(1-ethyl-4-nitropyrazol-3-yl)methanone (CID 98272522) is [(3S,3aS,7E)-3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(1-ethyl-4-nitropyrazol-3-yl)methanone.

What is the SMILES notation for [(3S,3aS,7E)-3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(1-ethyl-4-nitropyrazol-3-yl)methanone?

The canonical SMILES for [(3S,3aS,7E)-3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(1-ethyl-4-nitropyrazol-3-yl)methanone is CCOc1ccc(/C=C2\CCC[C@@H]3C2=NN(C(=O)c2nn(CC)cc2[N+](=O)[O-])[C@@H]3c2ccc(OCC)cc2)cc1.

What is the InChIKey of [(3S,3aS,7E)-3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(1-ethyl-4-nitropyrazol-3-yl)methanone?

The InChIKey is JIZBZIOCNVYPER-NPDUBIEBSA-N. The full InChI is InChI=1S/C30H33N5O5/c1-4-33-19-26(35(37)38)28(31-33)30(36)34-29(21-12-16-24(17-13-21)40-6-3)25-9-7-8-22(27(25)32-34)18-20-10-14-23(15-11-20)39-5-2/h10-19,25,29H,4-9H2,1-3H3/b22-18+/t25-,29-/m1/s1.

What are the key properties of [(3S,3aS,7E)-3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(1-ethyl-4-nitropyrazol-3-yl)methanone?

[(3S,3aS,7E)-3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(1-ethyl-4-nitropyrazol-3-yl)methanone has a molecular weight of 543.62 g/mol, XLogP of 6.05, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,3aS,7E)-3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(1-ethyl-4-nitropyrazol-3-yl)methanone is sourced from PubChem (CID 98272522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).