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

C21H20F3N3 — CID 4015983

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

3-benzyl-1-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine (PubChem CID 4015983) has the molecular formula C21H20F3N3 and a molecular weight of 371.41 g/mol. Its IUPAC name is 3-benzyl-1-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine.

Molecular Properties

• Compound Name: 3-benzyl-1-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
• PubChem CID: 4015983
• Molecular Formula: C21H20F3N3
• Molecular Weight: 371.41 g/mol
• Exact Mass: 371.16
• IUPAC Name: 3-benzyl-1-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
• SMILES: FC(F)(F)c1cccc(-n2nc(Cc3ccccc3)c3c2NCCCC3)c1
• InChI: InChI=1S/C21H20F3N3/c22-21(23,24)16-9-6-10-17(14-16)27-20-18(11-4-5-12-25-20)19(26-27)13-15-7-2-1-3-8-15/h1-3,6-10,14,25H,4-5,11-13H2
• InChIKey: XGUDRINVTVDZGP-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 29.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	371.41
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 3-benzyl-1-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine (CID 4015983) is 3-benzyl-1-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine.

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

The canonical SMILES for 3-benzyl-1-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine is FC(F)(F)c1cccc(-n2nc(Cc3ccccc3)c3c2NCCCC3)c1.

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

The InChIKey is XGUDRINVTVDZGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3/c22-21(23,24)16-9-6-10-17(14-16)27-20-18(11-4-5-12-25-20)19(26-27)13-15-7-2-1-3-8-15/h1-3,6-10,14,25H,4-5,11-13H2.

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

3-benzyl-1-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine has a molecular weight of 371.41 g/mol, XLogP of 5.23, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-benzyl-1-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine is sourced from PubChem (CID 4015983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).