1-[1-benzyl-3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone

C22H20F3N3O — CID 70447917

About 1-[1-benzyl-3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone

1-[1-benzyl-3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (PubChem CID 70447917) has the molecular formula C22H20F3N3O and a molecular weight of 399.42 g/mol. Its IUPAC name is 1-[1-benzyl-3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone.

Molecular Properties

• Compound Name: 1-[1-benzyl-3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
• PubChem CID: 70447917
• Molecular Formula: C22H20F3N3O
• Molecular Weight: 399.42 g/mol
• Exact Mass: 399.16
• IUPAC Name: 1-[1-benzyl-3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
• SMILES: CC(=O)N1CCc2c(c(-c3cccc(C(F)(F)F)c3)nn2Cc2ccccc2)C1
• InChI: InChI=1S/C22H20F3N3O/c1-15(29)27-11-10-20-19(14-27)21(17-8-5-9-18(12-17)22(23,24)25)26-28(20)13-16-6-3-2-4-7-16/h2-9,12H,10-11,13-14H2,1H3
• InChIKey: FKMSALAPRNALGX-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 38.13 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	399.42
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[1-benzyl-3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?

The IUPAC name of 1-[1-benzyl-3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone (CID 70447917) is 1-[1-benzyl-3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone.

What is the SMILES notation for 1-[1-benzyl-3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?

The canonical SMILES for 1-[1-benzyl-3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is CC(=O)N1CCc2c(c(-c3cccc(C(F)(F)F)c3)nn2Cc2ccccc2)C1.

What is the InChIKey of 1-[1-benzyl-3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?

The InChIKey is FKMSALAPRNALGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N3O/c1-15(29)27-11-10-20-19(14-27)21(17-8-5-9-18(12-17)22(23,24)25)26-28(20)13-16-6-3-2-4-7-16/h2-9,12H,10-11,13-14H2,1H3.

What are the key properties of 1-[1-benzyl-3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone?

1-[1-benzyl-3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone has a molecular weight of 399.42 g/mol, XLogP of 4.52, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-benzyl-3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 70447917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).