1-[3-[6-(1-methylpyrazol-4-yl)-7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone

C22H23F3N6O — CID 176983169

About 1-[3-[6-(1-methylpyrazol-4-yl)-7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone

1-[3-[6-(1-methylpyrazol-4-yl)-7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone (PubChem CID 176983169) has the molecular formula C22H23F3N6O and a molecular weight of 444.46 g/mol. Its IUPAC name is 1-[3-[6-(1-methylpyrazol-4-yl)-7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone.

Molecular Properties

• Compound Name: 1-[3-[6-(1-methylpyrazol-4-yl)-7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone
• PubChem CID: 176983169
• Molecular Formula: C22H23F3N6O
• Molecular Weight: 444.46 g/mol
• Exact Mass: 444.19
• IUPAC Name: 1-[3-[6-(1-methylpyrazol-4-yl)-7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone
• SMILES: CC(=O)N1CCc2[nH]nc(N3CCCc4cc(-c5cnn(C)c5)c(C(F)(F)F)cc43)c2C1
• InChI: InChI=1S/C22H23F3N6O/c1-13(32)30-7-5-19-17(12-30)21(28-27-19)31-6-3-4-14-8-16(15-10-26-29(2)11-15)18(9-20(14)31)22(23,24)25/h8-11H,3-7,12H2,1-2H3,(H,27,28)
• InChIKey: SUBRDHIPUVIZTL-UHFFFAOYSA-N
• XLogP: 3.82
• TPSA: 70.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.46
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[3-[6-(1-methylpyrazol-4-yl)-7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone (CID 176983169) is 1-[3-[6-(1-methylpyrazol-4-yl)-7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone.

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

The canonical SMILES for 1-[3-[6-(1-methylpyrazol-4-yl)-7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone is CC(=O)N1CCc2[nH]nc(N3CCCc4cc(-c5cnn(C)c5)c(C(F)(F)F)cc43)c2C1.

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

The InChIKey is SUBRDHIPUVIZTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N6O/c1-13(32)30-7-5-19-17(12-30)21(28-27-19)31-6-3-4-14-8-16(15-10-26-29(2)11-15)18(9-20(14)31)22(23,24)25/h8-11H,3-7,12H2,1-2H3,(H,27,28).

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

1-[3-[6-(1-methylpyrazol-4-yl)-7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone has a molecular weight of 444.46 g/mol, XLogP of 3.82, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[6-(1-methylpyrazol-4-yl)-7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 176983169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).