2-chloro-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone;2-(4-chloro-5-methyl-1H-pyrazol-3-yl)pyrimidine;2-(4-chloro-3-methyl-5-pyrimidin-2-ylpyrazol-1-yl)-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone;2-(4-chloro-5-methyl-3-pyrimidin-2-ylpyrazol-1-yl)-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone

C₆₆H₅₈Cl₄F₃N₂₁O₃ — CID 158821050

About 2-chloro-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone;2-(4-chloro-5-methyl-1H-pyrazol-3-yl)pyrimidine;2-(4-chloro-3-methyl-5-pyrimidin-2-ylpyrazol-1-yl)-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone;2-(4-chloro-5-methyl-3-pyrimidin-2-ylpyrazol-1-yl)-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone

2-chloro-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone;2-(4-chloro-5-methyl-1H-pyrazol-3-yl)pyrimidine;2-(4-chloro-3-methyl-5-pyrimidin-2-ylpyrazol-1-yl)-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone;2-(4-chloro-5-methyl-3-pyrimidin-2-ylpyrazol-1-yl)-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone (PubChem CID 158821050) has the molecular formula C₆₆H₅₈Cl₄F₃N₂₁O₃ and a molecular weight of 1392.14 g/mol. Its IUPAC name is 2-chloro-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone;2-(4-chloro-5-methyl-1H-pyrazol-3-yl)pyrimidine;2-(4-chloro-3-methyl-5-pyrimidin-2-ylpyrazol-1-yl)-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone;2-(4-chloro-5-methyl-3-pyrimidin-2-ylpyrazol-1-yl)-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone.

Molecular Properties

• Compound Name: 2-chloro-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone;2-(4-chloro-5-methyl-1H-pyrazol-3-yl)pyrimidine;2-(4-chloro-3-methyl-5-pyrimidin-2-ylpyrazol-1-yl)-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone;2-(4-chloro-5-methyl-3-pyrimidin-2-ylpyrazol-1-yl)-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone
• PubChem CID: 158821050
• Molecular Formula: C₆₆H₅₈Cl₄F₃N₂₁O₃
• Molecular Weight: 1392.14 g/mol
• Exact Mass: 1389.37
• IUPAC Name: 2-chloro-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone;2-(4-chloro-5-methyl-1H-pyrazol-3-yl)pyrimidine;2-(4-chloro-3-methyl-5-pyrimidin-2-ylpyrazol-1-yl)-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone;2-(4-chloro-5-methyl-3-pyrimidin-2-ylpyrazol-1-yl)-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone
• SMILES: Cc1[nH]nc(-c2ncccn2)c1Cl.Cc1c(Cl)c(-c2ncccn2)nn1CC(=O)N1CCCc2c1cnn2-c1ccc(F)cc1.Cc1nn(CC(=O)N2CCCc3c2cnn3-c2ccc(F)cc2)c(-c2ncccn2)c1Cl.O=C(CCl)N1CCCc2c1cnn2-c1ccc(F)cc1
• InChI: InChI=1S/2C22H19ClFN7O.C14H13ClFN3O.C8H7ClN4/c1-14-20(23)21(22-25-9-3-10-26-22)28-30(14)13-19(32)29-11-2-4-17-18(29)12-27-31(17)16-7-5-15(24)6-8-16;1-14-20(23)21(22-25-9-3-10-26-22)30(28-14)13-19(32)29-11-2-4-17-18(29)12-27-31(17)16-7-5-15(24)6-8-16;15-8-14(20)18-7-1-2-12-13(18)9-17-19(12)11-5-3-10(16)4-6-11;1-5-6(9)7(13-12-5)8-10-3-2-4-11-8/h2*3,5-10,12H,2,4,11,13H2,1H3;3-6,9H,1-2,7-8H2;2-4H,1H3,(H,12,13)
• InChIKey: IVWLZKMASMRNGV-UHFFFAOYSA-N
• XLogP: 11.57
• TPSA: 256.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 20
• Rotatable Bonds: 11
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1392.14
LogP ≤ 5	11.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone;2-(4-chloro-5-methyl-1H-pyrazol-3-yl)pyrimidine;2-(4-chloro-3-methyl-5-pyrimidin-2-ylpyrazol-1-yl)-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone;2-(4-chloro-5-methyl-3-pyrimidin-2-ylpyrazol-1-yl)-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone?

The IUPAC name of 2-chloro-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone;2-(4-chloro-5-methyl-1H-pyrazol-3-yl)pyrimidine;2-(4-chloro-3-methyl-5-pyrimidin-2-ylpyrazol-1-yl)-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone;2-(4-chloro-5-methyl-3-pyrimidin-2-ylpyrazol-1-yl)-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone (CID 158821050) is 2-chloro-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone;2-(4-chloro-5-methyl-1H-pyrazol-3-yl)pyrimidine;2-(4-chloro-3-methyl-5-pyrimidin-2-ylpyrazol-1-yl)-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone;2-(4-chloro-5-methyl-3-pyrimidin-2-ylpyrazol-1-yl)-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone.

What is the SMILES notation for 2-chloro-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone;2-(4-chloro-5-methyl-1H-pyrazol-3-yl)pyrimidine;2-(4-chloro-3-methyl-5-pyrimidin-2-ylpyrazol-1-yl)-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone;2-(4-chloro-5-methyl-3-pyrimidin-2-ylpyrazol-1-yl)-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone?

The canonical SMILES for 2-chloro-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone;2-(4-chloro-5-methyl-1H-pyrazol-3-yl)pyrimidine;2-(4-chloro-3-methyl-5-pyrimidin-2-ylpyrazol-1-yl)-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone;2-(4-chloro-5-methyl-3-pyrimidin-2-ylpyrazol-1-yl)-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone is Cc1[nH]nc(-c2ncccn2)c1Cl.Cc1c(Cl)c(-c2ncccn2)nn1CC(=O)N1CCCc2c1cnn2-c1ccc(F)cc1.Cc1nn(CC(=O)N2CCCc3c2cnn3-c2ccc(F)cc2)c(-c2ncccn2)c1Cl.O=C(CCl)N1CCCc2c1cnn2-c1ccc(F)cc1.

What is the InChIKey of 2-chloro-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone;2-(4-chloro-5-methyl-1H-pyrazol-3-yl)pyrimidine;2-(4-chloro-3-methyl-5-pyrimidin-2-ylpyrazol-1-yl)-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone;2-(4-chloro-5-methyl-3-pyrimidin-2-ylpyrazol-1-yl)-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone?

The InChIKey is IVWLZKMASMRNGV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H19ClFN7O.C14H13ClFN3O.C8H7ClN4/c1-14-20(23)21(22-25-9-3-10-26-22)28-30(14)13-19(32)29-11-2-4-17-18(29)12-27-31(17)16-7-5-15(24)6-8-16;1-14-20(23)21(22-25-9-3-10-26-22)30(28-14)13-19(32)29-11-2-4-17-18(29)12-27-31(17)16-7-5-15(24)6-8-16;15-8-14(20)18-7-1-2-12-13(18)9-17-19(12)11-5-3-10(16)4-6-11;1-5-6(9)7(13-12-5)8-10-3-2-4-11-8/h2*3,5-10,12H,2,4,11,13H2,1H3;3-6,9H,1-2,7-8H2;2-4H,1H3,(H,12,13).

What are the key properties of 2-chloro-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone;2-(4-chloro-5-methyl-1H-pyrazol-3-yl)pyrimidine;2-(4-chloro-3-methyl-5-pyrimidin-2-ylpyrazol-1-yl)-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone;2-(4-chloro-5-methyl-3-pyrimidin-2-ylpyrazol-1-yl)-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone?

2-chloro-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone;2-(4-chloro-5-methyl-1H-pyrazol-3-yl)pyrimidine;2-(4-chloro-3-methyl-5-pyrimidin-2-ylpyrazol-1-yl)-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone;2-(4-chloro-5-methyl-3-pyrimidin-2-ylpyrazol-1-yl)-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone has a molecular weight of 1392.14 g/mol, XLogP of 11.57, 11 rotatable bonds, 1 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone;2-(4-chloro-5-methyl-1H-pyrazol-3-yl)pyrimidine;2-(4-chloro-3-methyl-5-pyrimidin-2-ylpyrazol-1-yl)-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone;2-(4-chloro-5-methyl-3-pyrimidin-2-ylpyrazol-1-yl)-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone is sourced from PubChem (CID 158821050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158821050 — identifiers, structure, computed properties (public domain)

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