1-[(3S,3aS,7E)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-chloroethanone

C24H25ClN2O3 — CID 7392460

About 1-[(3S,3aS,7E)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-chloroethanone

1-[(3S,3aS,7E)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-chloroethanone (PubChem CID 7392460) has the molecular formula C24H25ClN2O3 and a molecular weight of 424.93 g/mol. Its IUPAC name is 1-[(3S,3aS,7E)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-chloroethanone.

Molecular Properties

• Compound Name: 1-[(3S,3aS,7E)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-chloroethanone
• PubChem CID: 7392460
• Molecular Formula: C24H25ClN2O3
• Molecular Weight: 424.93 g/mol
• Exact Mass: 424.16
• IUPAC Name: 1-[(3S,3aS,7E)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-chloroethanone
• SMILES: COc1ccc(/C=C2\CCC[C@@H]3C2=NN(C(=O)CCl)[C@@H]3c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C24H25ClN2O3/c1-29-19-10-6-16(7-11-19)14-18-4-3-5-21-23(18)26-27(22(28)15-25)24(21)17-8-12-20(30-2)13-9-17/h6-14,21,24H,3-5,15H2,1-2H3/b18-14+/t21-,24-/m1/s1
• InChIKey: JBNLLEISOAYPQS-IMTQHFKKSA-N
• XLogP: 5.07
• TPSA: 51.13 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	424.93
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-[(3S,3aS,7E)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-chloroethanone (CID 7392460) is 1-[(3S,3aS,7E)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-chloroethanone.

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

The canonical SMILES for 1-[(3S,3aS,7E)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-chloroethanone is COc1ccc(/C=C2\CCC[C@@H]3C2=NN(C(=O)CCl)[C@@H]3c2ccc(OC)cc2)cc1.

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

The InChIKey is JBNLLEISOAYPQS-IMTQHFKKSA-N. The full InChI is InChI=1S/C24H25ClN2O3/c1-29-19-10-6-16(7-11-19)14-18-4-3-5-21-23(18)26-27(22(28)15-25)24(21)17-8-12-20(30-2)13-9-17/h6-14,21,24H,3-5,15H2,1-2H3/b18-14+/t21-,24-/m1/s1.

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

1-[(3S,3aS,7E)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-chloroethanone has a molecular weight of 424.93 g/mol, XLogP of 5.07, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S,3aS,7E)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-chloroethanone is sourced from PubChem (CID 7392460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).