1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-N-(5,6,7,8-tetrahydronaphthalen-1-yl)methanimine

C28H25N3O2 — CID 23880716

About 1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-N-(5,6,7,8-tetrahydronaphthalen-1-yl)methanimine

1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-N-(5,6,7,8-tetrahydronaphthalen-1-yl)methanimine (PubChem CID 23880716) has the molecular formula C28H25N3O2 and a molecular weight of 435.53 g/mol. Its IUPAC name is 1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-N-(5,6,7,8-tetrahydronaphthalen-1-yl)methanimine.

Molecular Properties

• Compound Name: 1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-N-(5,6,7,8-tetrahydronaphthalen-1-yl)methanimine
• PubChem CID: 23880716
• Molecular Formula: C28H25N3O2
• Molecular Weight: 435.53 g/mol
• Exact Mass: 435.19
• IUPAC Name: 1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-N-(5,6,7,8-tetrahydronaphthalen-1-yl)methanimine
• SMILES: C(=N/c1cccc2c1CCCC2)\c1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C28H25N3O2/c1-2-9-23(10-3-1)31-19-22(18-29-25-12-6-8-20-7-4-5-11-24(20)25)28(30-31)21-13-14-26-27(17-21)33-16-15-32-26/h1-3,6,8-10,12-14,17-19H,4-5,7,11,15-16H2/b29-18+
• InChIKey: MXGDFBZBLQWWTQ-RDRPBHBLSA-N
• XLogP: 5.94
• TPSA: 48.64 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.53
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-N-(5,6,7,8-tetrahydronaphthalen-1-yl)methanimine?

The IUPAC name of 1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-N-(5,6,7,8-tetrahydronaphthalen-1-yl)methanimine (CID 23880716) is 1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-N-(5,6,7,8-tetrahydronaphthalen-1-yl)methanimine.

What is the SMILES notation for 1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-N-(5,6,7,8-tetrahydronaphthalen-1-yl)methanimine?

The canonical SMILES for 1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-N-(5,6,7,8-tetrahydronaphthalen-1-yl)methanimine is C(=N/c1cccc2c1CCCC2)\c1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCCO2.

What is the InChIKey of 1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-N-(5,6,7,8-tetrahydronaphthalen-1-yl)methanimine?

The InChIKey is MXGDFBZBLQWWTQ-RDRPBHBLSA-N. The full InChI is InChI=1S/C28H25N3O2/c1-2-9-23(10-3-1)31-19-22(18-29-25-12-6-8-20-7-4-5-11-24(20)25)28(30-31)21-13-14-26-27(17-21)33-16-15-32-26/h1-3,6,8-10,12-14,17-19H,4-5,7,11,15-16H2/b29-18+.

What are the key properties of 1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-N-(5,6,7,8-tetrahydronaphthalen-1-yl)methanimine?

1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-N-(5,6,7,8-tetrahydronaphthalen-1-yl)methanimine has a molecular weight of 435.53 g/mol, XLogP of 5.94, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-N-(5,6,7,8-tetrahydronaphthalen-1-yl)methanimine is sourced from PubChem (CID 23880716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).