7-chloro-1-[3-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethoxy]-4-fluorophenyl]-4,5,6,7-tetrahydroindazole-3-carbonitrile

C23H17ClF3N3O3 — CID 170433227

About 7-chloro-1-[3-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethoxy]-4-fluorophenyl]-4,5,6,7-tetrahydroindazole-3-carbonitrile

7-chloro-1-[3-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethoxy]-4-fluorophenyl]-4,5,6,7-tetrahydroindazole-3-carbonitrile (PubChem CID 170433227) has the molecular formula C23H17ClF3N3O3 and a molecular weight of 475.85 g/mol. Its IUPAC name is 7-chloro-1-[3-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethoxy]-4-fluorophenyl]-4,5,6,7-tetrahydroindazole-3-carbonitrile.

Molecular Properties

• Compound Name: 7-chloro-1-[3-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethoxy]-4-fluorophenyl]-4,5,6,7-tetrahydroindazole-3-carbonitrile
• PubChem CID: 170433227
• Molecular Formula: C23H17ClF3N3O3
• Molecular Weight: 475.85 g/mol
• Exact Mass: 475.09
• IUPAC Name: 7-chloro-1-[3-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethoxy]-4-fluorophenyl]-4,5,6,7-tetrahydroindazole-3-carbonitrile
• SMILES: CC(Oc1cc(-n2nc(C#N)c3c2C(Cl)CCC3)ccc1F)c1ccc2c(c1)OC(F)(F)O2
• InChI: InChI=1S/C23H17ClF3N3O3/c1-12(13-5-8-19-21(9-13)33-23(26,27)32-19)31-20-10-14(6-7-17(20)25)30-22-15(18(11-28)29-30)3-2-4-16(22)24/h5-10,12,16H,2-4H2,1H3
• InChIKey: SQDUNPURVFGNLV-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 69.30 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.85
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-chloro-1-[3-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethoxy]-4-fluorophenyl]-4,5,6,7-tetrahydroindazole-3-carbonitrile?

The IUPAC name of 7-chloro-1-[3-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethoxy]-4-fluorophenyl]-4,5,6,7-tetrahydroindazole-3-carbonitrile (CID 170433227) is 7-chloro-1-[3-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethoxy]-4-fluorophenyl]-4,5,6,7-tetrahydroindazole-3-carbonitrile.

What is the SMILES notation for 7-chloro-1-[3-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethoxy]-4-fluorophenyl]-4,5,6,7-tetrahydroindazole-3-carbonitrile?

The canonical SMILES for 7-chloro-1-[3-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethoxy]-4-fluorophenyl]-4,5,6,7-tetrahydroindazole-3-carbonitrile is CC(Oc1cc(-n2nc(C#N)c3c2C(Cl)CCC3)ccc1F)c1ccc2c(c1)OC(F)(F)O2.

What is the InChIKey of 7-chloro-1-[3-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethoxy]-4-fluorophenyl]-4,5,6,7-tetrahydroindazole-3-carbonitrile?

The InChIKey is SQDUNPURVFGNLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClF3N3O3/c1-12(13-5-8-19-21(9-13)33-23(26,27)32-19)31-20-10-14(6-7-17(20)25)30-22-15(18(11-28)29-30)3-2-4-16(22)24/h5-10,12,16H,2-4H2,1H3.

What are the key properties of 7-chloro-1-[3-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethoxy]-4-fluorophenyl]-4,5,6,7-tetrahydroindazole-3-carbonitrile?

7-chloro-1-[3-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethoxy]-4-fluorophenyl]-4,5,6,7-tetrahydroindazole-3-carbonitrile has a molecular weight of 475.85 g/mol, XLogP of 5.96, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-1-[3-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethoxy]-4-fluorophenyl]-4,5,6,7-tetrahydroindazole-3-carbonitrile is sourced from PubChem (CID 170433227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).