1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone;1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-3-(oxan-4-yl)propan-1-one;3-(iodomethyl)oxane

C₅₀H₅₅F₈IN₁₀O₄ — CID 159857388

About 1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone;1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-3-(oxan-4-yl)propan-1-one;3-(iodomethyl)oxane

1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone;1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-3-(oxan-4-yl)propan-1-one;3-(iodomethyl)oxane (PubChem CID 159857388) has the molecular formula C₅₀H₅₅F₈IN₁₀O₄ and a molecular weight of 1138.94 g/mol. Its IUPAC name is 1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone;1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-3-(oxan-4-yl)propan-1-one;3-(iodomethyl)oxane.

Molecular Properties

• Compound Name: 1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone;1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-3-(oxan-4-yl)propan-1-one;3-(iodomethyl)oxane
• PubChem CID: 159857388
• Molecular Formula: C₅₀H₅₅F₈IN₁₀O₄
• Molecular Weight: 1138.94 g/mol
• Exact Mass: 1138.33
• IUPAC Name: 1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone;1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-3-(oxan-4-yl)propan-1-one;3-(iodomethyl)oxane
• SMILES: Cc1cc(C(F)(F)F)nn1C(CC1CCOCC1)C(=O)N1CCCc2c1cnn2-c1ccc(F)cc1.Cc1cc(C(F)(F)F)nn1CC(=O)N1CCCc2c1cnn2-c1ccc(F)cc1.ICC1CCCOC1
• InChI: InChI=1S/C25H27F4N5O2.C19H17F4N5O.C6H11IO/c1-16-13-23(25(27,28)29)31-33(16)21(14-17-8-11-36-12-9-17)24(35)32-10-2-3-20-22(32)15-30-34(20)19-6-4-18(26)5-7-19;1-12-9-17(19(21,22)23)25-27(12)11-18(29)26-8-2-3-15-16(26)10-24-28(15)14-6-4-13(20)5-7-14;7-4-6-2-1-3-8-5-6/h4-7,13,15,17,21H,2-3,8-12,14H2,1H3;4-7,9-10H,2-3,8,11H2,1H3;6H,1-5H2
• InChIKey: NQRURXGCJHTBHX-UHFFFAOYSA-N
• XLogP: 10.23
• TPSA: 130.36 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1138.94
LogP ≤ 5	10.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone;1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-3-(oxan-4-yl)propan-1-one;3-(iodomethyl)oxane?

The IUPAC name of 1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone;1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-3-(oxan-4-yl)propan-1-one;3-(iodomethyl)oxane (CID 159857388) is 1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone;1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-3-(oxan-4-yl)propan-1-one;3-(iodomethyl)oxane.

What is the SMILES notation for 1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone;1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-3-(oxan-4-yl)propan-1-one;3-(iodomethyl)oxane?

The canonical SMILES for 1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone;1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-3-(oxan-4-yl)propan-1-one;3-(iodomethyl)oxane is Cc1cc(C(F)(F)F)nn1C(CC1CCOCC1)C(=O)N1CCCc2c1cnn2-c1ccc(F)cc1.Cc1cc(C(F)(F)F)nn1CC(=O)N1CCCc2c1cnn2-c1ccc(F)cc1.ICC1CCCOC1.

What is the InChIKey of 1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone;1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-3-(oxan-4-yl)propan-1-one;3-(iodomethyl)oxane?

The InChIKey is NQRURXGCJHTBHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F4N5O2.C19H17F4N5O.C6H11IO/c1-16-13-23(25(27,28)29)31-33(16)21(14-17-8-11-36-12-9-17)24(35)32-10-2-3-20-22(32)15-30-34(20)19-6-4-18(26)5-7-19;1-12-9-17(19(21,22)23)25-27(12)11-18(29)26-8-2-3-15-16(26)10-24-28(15)14-6-4-13(20)5-7-14;7-4-6-2-1-3-8-5-6/h4-7,13,15,17,21H,2-3,8-12,14H2,1H3;4-7,9-10H,2-3,8,11H2,1H3;6H,1-5H2.

What are the key properties of 1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone;1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-3-(oxan-4-yl)propan-1-one;3-(iodomethyl)oxane?

1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone;1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-3-(oxan-4-yl)propan-1-one;3-(iodomethyl)oxane has a molecular weight of 1138.94 g/mol, XLogP of 10.23, 9 rotatable bonds, 0 hydrogen bond donors, and 12 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-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone;1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-3-(oxan-4-yl)propan-1-one;3-(iodomethyl)oxane is sourced from PubChem (CID 159857388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159857388 — identifiers, structure, computed properties (public domain)

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