1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[2-(trifluoromethyl)phenyl]ethanone;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;2-[2-(trifluoromethyl)phenyl]acetic acid

C42H36F8N6O3 — CID 161045903

About 1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[2-(trifluoromethyl)phenyl]ethanone;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;2-[2-(trifluoromethyl)phenyl]acetic acid

1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[2-(trifluoromethyl)phenyl]ethanone;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;2-[2-(trifluoromethyl)phenyl]acetic acid (PubChem CID 161045903) has the molecular formula C42H36F8N6O3 and a molecular weight of 824.77 g/mol. Its IUPAC name is 1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[2-(trifluoromethyl)phenyl]ethanone;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;2-[2-(trifluoromethyl)phenyl]acetic acid.

Molecular Properties

• Compound Name: 1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[2-(trifluoromethyl)phenyl]ethanone;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;2-[2-(trifluoromethyl)phenyl]acetic acid
• PubChem CID: 161045903
• Molecular Formula: C42H36F8N6O3
• Molecular Weight: 824.77 g/mol
• Exact Mass: 824.27
• IUPAC Name: 1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[2-(trifluoromethyl)phenyl]ethanone;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;2-[2-(trifluoromethyl)phenyl]acetic acid
• SMILES: Fc1ccc(-n2ncc3c2CCCN3)cc1.O=C(Cc1ccccc1C(F)(F)F)N1CCCc2c1cnn2-c1ccc(F)cc1.O=C(O)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C21H17F4N3O.C12H12FN3.C9H7F3O2/c22-15-7-9-16(10-8-15)28-18-6-3-11-27(19(18)13-26-28)20(29)12-14-4-1-2-5-17(14)21(23,24)25;13-9-3-5-10(6-4-9)16-12-2-1-7-14-11(12)8-15-16;10-9(11,12)7-4-2-1-3-6(7)5-8(13)14/h1-2,4-5,7-10,13H,3,6,11-12H2;3-6,8,14H,1-2,7H2;1-4H,5H2,(H,13,14)
• InChIKey: UBMPGEUXGURIQR-UHFFFAOYSA-N
• XLogP: 9.25
• TPSA: 105.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	824.77
LogP ≤ 5	9.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[2-(trifluoromethyl)phenyl]ethanone;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;2-[2-(trifluoromethyl)phenyl]acetic acid?

The IUPAC name of 1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[2-(trifluoromethyl)phenyl]ethanone;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;2-[2-(trifluoromethyl)phenyl]acetic acid (CID 161045903) is 1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[2-(trifluoromethyl)phenyl]ethanone;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;2-[2-(trifluoromethyl)phenyl]acetic acid.

What is the SMILES notation for 1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[2-(trifluoromethyl)phenyl]ethanone;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;2-[2-(trifluoromethyl)phenyl]acetic acid?

The canonical SMILES for 1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[2-(trifluoromethyl)phenyl]ethanone;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;2-[2-(trifluoromethyl)phenyl]acetic acid is Fc1ccc(-n2ncc3c2CCCN3)cc1.O=C(Cc1ccccc1C(F)(F)F)N1CCCc2c1cnn2-c1ccc(F)cc1.O=C(O)Cc1ccccc1C(F)(F)F.

What is the InChIKey of 1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[2-(trifluoromethyl)phenyl]ethanone;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;2-[2-(trifluoromethyl)phenyl]acetic acid?

The InChIKey is UBMPGEUXGURIQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F4N3O.C12H12FN3.C9H7F3O2/c22-15-7-9-16(10-8-15)28-18-6-3-11-27(19(18)13-26-28)20(29)12-14-4-1-2-5-17(14)21(23,24)25;13-9-3-5-10(6-4-9)16-12-2-1-7-14-11(12)8-15-16;10-9(11,12)7-4-2-1-3-6(7)5-8(13)14/h1-2,4-5,7-10,13H,3,6,11-12H2;3-6,8,14H,1-2,7H2;1-4H,5H2,(H,13,14).

What are the key properties of 1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[2-(trifluoromethyl)phenyl]ethanone;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;2-[2-(trifluoromethyl)phenyl]acetic acid?

1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[2-(trifluoromethyl)phenyl]ethanone;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;2-[2-(trifluoromethyl)phenyl]acetic acid has a molecular weight of 824.77 g/mol, XLogP of 9.25, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[2-(trifluoromethyl)phenyl]ethanone;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;2-[2-(trifluoromethyl)phenyl]acetic acid is sourced from PubChem (CID 161045903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).