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

C21H19F4N3 — CID 3539645

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

3-[(4-fluorophenyl)methyl]-1-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine (PubChem CID 3539645) has the molecular formula C21H19F4N3 and a molecular weight of 389.40 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methyl]-1-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine.

Molecular Properties

• Compound Name: 3-[(4-fluorophenyl)methyl]-1-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
• PubChem CID: 3539645
• Molecular Formula: C21H19F4N3
• Molecular Weight: 389.40 g/mol
• Exact Mass: 389.15
• IUPAC Name: 3-[(4-fluorophenyl)methyl]-1-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
• SMILES: Fc1ccc(Cc2nn(-c3cccc(C(F)(F)F)c3)c3c2CCCCN3)cc1
• InChI: InChI=1S/C21H19F4N3/c22-16-9-7-14(8-10-16)12-19-18-6-1-2-11-26-20(18)28(27-19)17-5-3-4-15(13-17)21(23,24)25/h3-5,7-10,13,26H,1-2,6,11-12H2
• InChIKey: ODKPQKMHSSYBLU-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 29.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	389.40
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 3-[(4-fluorophenyl)methyl]-1-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine (CID 3539645) is 3-[(4-fluorophenyl)methyl]-1-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine.

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

The canonical SMILES for 3-[(4-fluorophenyl)methyl]-1-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine is Fc1ccc(Cc2nn(-c3cccc(C(F)(F)F)c3)c3c2CCCCN3)cc1.

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

The InChIKey is ODKPQKMHSSYBLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F4N3/c22-16-9-7-14(8-10-16)12-19-18-6-1-2-11-26-20(18)28(27-19)17-5-3-4-15(13-17)21(23,24)25/h3-5,7-10,13,26H,1-2,6,11-12H2.

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

3-[(4-fluorophenyl)methyl]-1-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine has a molecular weight of 389.40 g/mol, XLogP of 5.37, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-fluorophenyl)methyl]-1-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine is sourced from PubChem (CID 3539645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).