2-chloro-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone;2-[4-chloro-3-(2-hydroxypropan-2-yl)-5-methylpyrazol-1-yl]-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)propan-2-ol;ethyl 4-chloro-5-methyl-1H-pyrazole-3-carboxylate

C49H56Cl4F2N12O6 — CID 158708209

About 2-chloro-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone;2-[4-chloro-3-(2-hydroxypropan-2-yl)-5-methylpyrazol-1-yl]-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)propan-2-ol;ethyl 4-chloro-5-methyl-1H-pyrazole-3-carboxylate

2-chloro-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone;2-[4-chloro-3-(2-hydroxypropan-2-yl)-5-methylpyrazol-1-yl]-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)propan-2-ol;ethyl 4-chloro-5-methyl-1H-pyrazole-3-carboxylate (PubChem CID 158708209) has the molecular formula C49H56Cl4F2N12O6 and a molecular weight of 1088.87 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-3-(2-hydroxypropan-2-yl)-5-methylpyrazol-1-yl]-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)propan-2-ol;ethyl 4-chloro-5-methyl-1H-pyrazole-3-carboxylate.

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-3-(2-hydroxypropan-2-yl)-5-methylpyrazol-1-yl]-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)propan-2-ol;ethyl 4-chloro-5-methyl-1H-pyrazole-3-carboxylate
• PubChem CID: 158708209
• Molecular Formula: C49H56Cl4F2N12O6
• Molecular Weight: 1088.87 g/mol
• Exact Mass: 1086.32
• IUPAC Name: 2-chloro-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone;2-[4-chloro-3-(2-hydroxypropan-2-yl)-5-methylpyrazol-1-yl]-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)propan-2-ol;ethyl 4-chloro-5-methyl-1H-pyrazole-3-carboxylate
• SMILES: CCOC(=O)c1n[nH]c(C)c1Cl.Cc1[nH]nc(C(C)(C)O)c1Cl.Cc1c(Cl)c(C(C)(C)O)nn1CC(=O)N1CCCc2c1cnn2-c1ccc(F)cc1.O=C(CCl)N1CCCc2c1cnn2-c1ccc(F)cc1
• InChI: InChI=1S/C21H23ClFN5O2.C14H13ClFN3O.C7H9ClN2O2.C7H11ClN2O/c1-13-19(22)20(21(2,3)30)25-27(13)12-18(29)26-10-4-5-16-17(26)11-24-28(16)15-8-6-14(23)7-9-15;15-8-14(20)18-7-1-2-12-13(18)9-17-19(12)11-5-3-10(16)4-6-11;1-3-12-7(11)6-5(8)4(2)9-10-6;1-4-5(8)6(10-9-4)7(2,3)11/h6-9,11,30H,4-5,10,12H2,1-3H3;3-6,9H,1-2,7-8H2;3H2,1-2H3,(H,9,10);11H,1-3H3,(H,9,10)
• InChIKey: IIJSXSRMOIEHIJ-UHFFFAOYSA-N
• XLogP: 9.05
• TPSA: 218.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1088.87
LogP ≤ 5	9.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

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-3-(2-hydroxypropan-2-yl)-5-methylpyrazol-1-yl]-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)propan-2-ol;ethyl 4-chloro-5-methyl-1H-pyrazole-3-carboxylate?

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-3-(2-hydroxypropan-2-yl)-5-methylpyrazol-1-yl]-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)propan-2-ol;ethyl 4-chloro-5-methyl-1H-pyrazole-3-carboxylate (CID 158708209) is 2-chloro-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone;2-[4-chloro-3-(2-hydroxypropan-2-yl)-5-methylpyrazol-1-yl]-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)propan-2-ol;ethyl 4-chloro-5-methyl-1H-pyrazole-3-carboxylate.

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-3-(2-hydroxypropan-2-yl)-5-methylpyrazol-1-yl]-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)propan-2-ol;ethyl 4-chloro-5-methyl-1H-pyrazole-3-carboxylate?

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-3-(2-hydroxypropan-2-yl)-5-methylpyrazol-1-yl]-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)propan-2-ol;ethyl 4-chloro-5-methyl-1H-pyrazole-3-carboxylate is CCOC(=O)c1n[nH]c(C)c1Cl.Cc1[nH]nc(C(C)(C)O)c1Cl.Cc1c(Cl)c(C(C)(C)O)nn1CC(=O)N1CCCc2c1cnn2-c1ccc(F)cc1.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-3-(2-hydroxypropan-2-yl)-5-methylpyrazol-1-yl]-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)propan-2-ol;ethyl 4-chloro-5-methyl-1H-pyrazole-3-carboxylate?

The InChIKey is IIJSXSRMOIEHIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClFN5O2.C14H13ClFN3O.C7H9ClN2O2.C7H11ClN2O/c1-13-19(22)20(21(2,3)30)25-27(13)12-18(29)26-10-4-5-16-17(26)11-24-28(16)15-8-6-14(23)7-9-15;15-8-14(20)18-7-1-2-12-13(18)9-17-19(12)11-5-3-10(16)4-6-11;1-3-12-7(11)6-5(8)4(2)9-10-6;1-4-5(8)6(10-9-4)7(2,3)11/h6-9,11,30H,4-5,10,12H2,1-3H3;3-6,9H,1-2,7-8H2;3H2,1-2H3,(H,9,10);11H,1-3H3,(H,9,10).

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-3-(2-hydroxypropan-2-yl)-5-methylpyrazol-1-yl]-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)propan-2-ol;ethyl 4-chloro-5-methyl-1H-pyrazole-3-carboxylate?

2-chloro-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]ethanone;2-[4-chloro-3-(2-hydroxypropan-2-yl)-5-methylpyrazol-1-yl]-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)propan-2-ol;ethyl 4-chloro-5-methyl-1H-pyrazole-3-carboxylate has a molecular weight of 1088.87 g/mol, XLogP of 9.05, 9 rotatable bonds, 4 hydrogen bond donors, and 14 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-3-(2-hydroxypropan-2-yl)-5-methylpyrazol-1-yl]-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)propan-2-ol;ethyl 4-chloro-5-methyl-1H-pyrazole-3-carboxylate is sourced from PubChem (CID 158708209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).