1-[1-(oxolan-3-yl)-3-[7-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone

C22H25F3N4O3 — CID 121376910

About 1-[1-(oxolan-3-yl)-3-[7-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone

1-[1-(oxolan-3-yl)-3-[7-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (PubChem CID 121376910) has the molecular formula C22H25F3N4O3 and a molecular weight of 450.46 g/mol. Its IUPAC name is 1-[1-(oxolan-3-yl)-3-[7-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone.

Molecular Properties

• Compound Name: 1-[1-(oxolan-3-yl)-3-[7-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
• PubChem CID: 121376910
• Molecular Formula: C22H25F3N4O3
• Molecular Weight: 450.46 g/mol
• Exact Mass: 450.19
• IUPAC Name: 1-[1-(oxolan-3-yl)-3-[7-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
• SMILES: CC(=O)N1CCc2c(c(N3CCCc4ccc(OC(F)(F)F)cc43)nn2C2CCOC2)C1
• InChI: InChI=1S/C22H25F3N4O3/c1-14(30)27-9-6-19-18(12-27)21(26-29(19)16-7-10-31-13-16)28-8-2-3-15-4-5-17(11-20(15)28)32-22(23,24)25/h4-5,11,16H,2-3,6-10,12-13H2,1H3
• InChIKey: RKWZELKCYUKXAK-UHFFFAOYSA-N
• XLogP: 3.73
• TPSA: 59.83 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.46
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[1-(oxolan-3-yl)-3-[7-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?

The IUPAC name of 1-[1-(oxolan-3-yl)-3-[7-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (CID 121376910) is 1-[1-(oxolan-3-yl)-3-[7-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone.

What is the SMILES notation for 1-[1-(oxolan-3-yl)-3-[7-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?

The canonical SMILES for 1-[1-(oxolan-3-yl)-3-[7-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is CC(=O)N1CCc2c(c(N3CCCc4ccc(OC(F)(F)F)cc43)nn2C2CCOC2)C1.

What is the InChIKey of 1-[1-(oxolan-3-yl)-3-[7-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?

The InChIKey is RKWZELKCYUKXAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N4O3/c1-14(30)27-9-6-19-18(12-27)21(26-29(19)16-7-10-31-13-16)28-8-2-3-15-4-5-17(11-20(15)28)32-22(23,24)25/h4-5,11,16H,2-3,6-10,12-13H2,1H3.

What are the key properties of 1-[1-(oxolan-3-yl)-3-[7-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?

1-[1-(oxolan-3-yl)-3-[7-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone has a molecular weight of 450.46 g/mol, XLogP of 3.73, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(oxolan-3-yl)-3-[7-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 121376910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).