3-naphthalen-1-yl-1-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine

C24H20F3N3 — CID 3316229

About 3-naphthalen-1-yl-1-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine

3-naphthalen-1-yl-1-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine (PubChem CID 3316229) has the molecular formula C24H20F3N3 and a molecular weight of 407.44 g/mol. Its IUPAC name is 3-naphthalen-1-yl-1-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine.

Molecular Properties

• Compound Name: 3-naphthalen-1-yl-1-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
• PubChem CID: 3316229
• Molecular Formula: C24H20F3N3
• Molecular Weight: 407.44 g/mol
• Exact Mass: 407.16
• IUPAC Name: 3-naphthalen-1-yl-1-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
• SMILES: FC(F)(F)c1cccc(-n2nc(-c3cccc4ccccc34)c3c2NCCCC3)c1
• InChI: InChI=1S/C24H20F3N3/c25-24(26,27)17-9-6-10-18(15-17)30-23-21(12-3-4-14-28-23)22(29-30)20-13-5-8-16-7-1-2-11-19(16)20/h1-2,5-11,13,15,28H,3-4,12,14H2
• InChIKey: BAJKNOSYJANXQX-UHFFFAOYSA-N
• XLogP: 6.46
• TPSA: 29.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	407.44
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-naphthalen-1-yl-1-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?

The IUPAC name of 3-naphthalen-1-yl-1-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine (CID 3316229) is 3-naphthalen-1-yl-1-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine.

What is the SMILES notation for 3-naphthalen-1-yl-1-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?

The canonical SMILES for 3-naphthalen-1-yl-1-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine is FC(F)(F)c1cccc(-n2nc(-c3cccc4ccccc34)c3c2NCCCC3)c1.

What is the InChIKey of 3-naphthalen-1-yl-1-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?

The InChIKey is BAJKNOSYJANXQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N3/c25-24(26,27)17-9-6-10-18(15-17)30-23-21(12-3-4-14-28-23)22(29-30)20-13-5-8-16-7-1-2-11-19(16)20/h1-2,5-11,13,15,28H,3-4,12,14H2.

What are the key properties of 3-naphthalen-1-yl-1-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?

3-naphthalen-1-yl-1-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine has a molecular weight of 407.44 g/mol, XLogP of 6.46, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-naphthalen-1-yl-1-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine is sourced from PubChem (CID 3316229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).