tert-butyl 6-[5-[2-[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]-2-oxoethyl]-1-methylpyrazol-4-yl]pyridine-3-carboxylate;6-[5-[2-[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]-2-oxoethyl]-1-methylpyrazol-4-yl]pyridine-3-carboxylic acid;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[4-[5-[2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)acetyl]-2-pyridinyl]-1-methylpyrazol-5-yl]acetate;methyl 4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1-methylpyrazole-5-carboxylate;1-methyl-4-[5-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]pyrazole-5-carboxylic acid

C93H100BCl3FN17O19 — CID 167650166

About tert-butyl 6-[5-[2-[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]-2-oxoethyl]-1-methylpyrazol-4-yl]pyridine-3-carboxylate;6-[5-[2-[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]-2-oxoethyl]-1-methylpyrazol-4-yl]pyridine-3-carboxylic acid;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[4-[5-[2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)acetyl]-2-pyridinyl]-1-methylpyrazol-5-yl]acetate;methyl 4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1-methylpyrazole-5-carboxylate;1-methyl-4-[5-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]pyrazole-5-carboxylic acid

tert-butyl 6-[5-[2-[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]-2-oxoethyl]-1-methylpyrazol-4-yl]pyridine-3-carboxylate;6-[5-[2-[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]-2-oxoethyl]-1-methylpyrazol-4-yl]pyridine-3-carboxylic acid;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[4-[5-[2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)acetyl]-2-pyridinyl]-1-methylpyrazol-5-yl]acetate;methyl 4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1-methylpyrazole-5-carboxylate;1-methyl-4-[5-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]pyrazole-5-carboxylic acid (PubChem CID 167650166) has the molecular formula C93H100BCl3FN17O19 and a molecular weight of 1896.09 g/mol. Its IUPAC name is tert-butyl 6-[5-[2-[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]-2-oxoethyl]-1-methylpyrazol-4-yl]pyridine-3-carboxylate;6-[5-[2-[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]-2-oxoethyl]-1-methylpyrazol-4-yl]pyridine-3-carboxylic acid;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[4-[5-[2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)acetyl]-2-pyridinyl]-1-methylpyrazol-5-yl]acetate;methyl 4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1-methylpyrazole-5-carboxylate;1-methyl-4-[5-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]pyrazole-5-carboxylic acid.

Molecular Properties

• Compound Name: tert-butyl 6-[5-[2-[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]-2-oxoethyl]-1-methylpyrazol-4-yl]pyridine-3-carboxylate;6-[5-[2-[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]-2-oxoethyl]-1-methylpyrazol-4-yl]pyridine-3-carboxylic acid;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[4-[5-[2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)acetyl]-2-pyridinyl]-1-methylpyrazol-5-yl]acetate;methyl 4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1-methylpyrazole-5-carboxylate;1-methyl-4-[5-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]pyrazole-5-carboxylic acid
• PubChem CID: 167650166
• Molecular Formula: C93H100BCl3FN17O19
• Molecular Weight: 1896.09 g/mol
• Exact Mass: 1893.65
• IUPAC Name: tert-butyl 6-[5-[2-[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]-2-oxoethyl]-1-methylpyrazol-4-yl]pyridine-3-carboxylate;6-[5-[2-[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]-2-oxoethyl]-1-methylpyrazol-4-yl]pyridine-3-carboxylic acid;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[4-[5-[2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)acetyl]-2-pyridinyl]-1-methylpyrazol-5-yl]acetate;methyl 4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1-methylpyrazole-5-carboxylate;1-methyl-4-[5-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]pyrazole-5-carboxylic acid
• SMILES: COC(=O)c1c(B2OCC(C)(C)CO2)cnn1C.C[C@@H](OC(=O)Cc1c(-c2ccc(C(=O)CC34CC(F)(C3)C4)cn2)cnn1C)c1cccnc1Cl.C[C@@H](OC(=O)Cc1c(-c2ccc(C(=O)O)cn2)cnn1C)c1cccnc1Cl.C[C@@H](OC(=O)Cc1c(-c2ccc(C(=O)OC(C)(C)C)cn2)cnn1C)c1cccnc1Cl.Cn1ncc(-c2ccc(C(=O)OC(C)(C)C)cn2)c1C(=O)O
• InChI: InChI=1S/C25H24ClFN4O3.C23H25ClN4O4.C19H17ClN4O4.C15H17N3O4.C11H17BN2O4/c1-15(17-4-3-7-28-23(17)26)34-22(33)8-20-18(11-30-31(20)2)19-6-5-16(10-29-19)21(32)9-24-12-25(27,13-24)14-24;1-14(16-7-6-10-25-21(16)24)31-20(29)11-19-17(13-27-28(19)5)18-9-8-15(12-26-18)22(30)32-23(2,3)4;1-11(13-4-3-7-21-18(13)20)28-17(25)8-16-14(10-23-24(16)2)15-6-5-12(9-22-15)19(26)27;1-15(2,3)22-14(21)9-5-6-11(16-7-9)10-8-17-18(4)12(10)13(19)20;1-11(2)6-17-12(18-7-11)8-5-13-14(3)9(8)10(15)16-4/h3-7,10-11,15H,8-9,12-14H2,1-2H3;6-10,12-14H,11H2,1-5H3;3-7,9-11H,8H2,1-2H3,(H,26,27);5-8H,1-4H3,(H,19,20);5H,6-7H2,1-4H3/t15-,24?,25?;14-;11-;;/m111../s1
• InChIKey: QLPFRJVEPPFDMX-GWRZBXPXSA-N
• XLogP: 14.36
• TPSA: 447.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 34
• Rotatable Bonds: 25
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1896.09
LogP ≤ 5	14.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[5-[2-[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]-2-oxoethyl]-1-methylpyrazol-4-yl]pyridine-3-carboxylate;6-[5-[2-[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]-2-oxoethyl]-1-methylpyrazol-4-yl]pyridine-3-carboxylic acid;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[4-[5-[2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)acetyl]-2-pyridinyl]-1-methylpyrazol-5-yl]acetate;methyl 4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1-methylpyrazole-5-carboxylate;1-methyl-4-[5-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]pyrazole-5-carboxylic acid?

The IUPAC name of tert-butyl 6-[5-[2-[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]-2-oxoethyl]-1-methylpyrazol-4-yl]pyridine-3-carboxylate;6-[5-[2-[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]-2-oxoethyl]-1-methylpyrazol-4-yl]pyridine-3-carboxylic acid;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[4-[5-[2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)acetyl]-2-pyridinyl]-1-methylpyrazol-5-yl]acetate;methyl 4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1-methylpyrazole-5-carboxylate;1-methyl-4-[5-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]pyrazole-5-carboxylic acid (CID 167650166) is tert-butyl 6-[5-[2-[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]-2-oxoethyl]-1-methylpyrazol-4-yl]pyridine-3-carboxylate;6-[5-[2-[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]-2-oxoethyl]-1-methylpyrazol-4-yl]pyridine-3-carboxylic acid;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[4-[5-[2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)acetyl]-2-pyridinyl]-1-methylpyrazol-5-yl]acetate;methyl 4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1-methylpyrazole-5-carboxylate;1-methyl-4-[5-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]pyrazole-5-carboxylic acid.

What is the SMILES notation for tert-butyl 6-[5-[2-[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]-2-oxoethyl]-1-methylpyrazol-4-yl]pyridine-3-carboxylate;6-[5-[2-[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]-2-oxoethyl]-1-methylpyrazol-4-yl]pyridine-3-carboxylic acid;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[4-[5-[2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)acetyl]-2-pyridinyl]-1-methylpyrazol-5-yl]acetate;methyl 4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1-methylpyrazole-5-carboxylate;1-methyl-4-[5-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]pyrazole-5-carboxylic acid?

The canonical SMILES for tert-butyl 6-[5-[2-[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]-2-oxoethyl]-1-methylpyrazol-4-yl]pyridine-3-carboxylate;6-[5-[2-[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]-2-oxoethyl]-1-methylpyrazol-4-yl]pyridine-3-carboxylic acid;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[4-[5-[2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)acetyl]-2-pyridinyl]-1-methylpyrazol-5-yl]acetate;methyl 4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1-methylpyrazole-5-carboxylate;1-methyl-4-[5-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]pyrazole-5-carboxylic acid is COC(=O)c1c(B2OCC(C)(C)CO2)cnn1C.C[C@@H](OC(=O)Cc1c(-c2ccc(C(=O)CC34CC(F)(C3)C4)cn2)cnn1C)c1cccnc1Cl.C[C@@H](OC(=O)Cc1c(-c2ccc(C(=O)O)cn2)cnn1C)c1cccnc1Cl.C[C@@H](OC(=O)Cc1c(-c2ccc(C(=O)OC(C)(C)C)cn2)cnn1C)c1cccnc1Cl.Cn1ncc(-c2ccc(C(=O)OC(C)(C)C)cn2)c1C(=O)O.

What is the InChIKey of tert-butyl 6-[5-[2-[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]-2-oxoethyl]-1-methylpyrazol-4-yl]pyridine-3-carboxylate;6-[5-[2-[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]-2-oxoethyl]-1-methylpyrazol-4-yl]pyridine-3-carboxylic acid;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[4-[5-[2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)acetyl]-2-pyridinyl]-1-methylpyrazol-5-yl]acetate;methyl 4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1-methylpyrazole-5-carboxylate;1-methyl-4-[5-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]pyrazole-5-carboxylic acid?

The InChIKey is QLPFRJVEPPFDMX-GWRZBXPXSA-N. The full InChI is InChI=1S/C25H24ClFN4O3.C23H25ClN4O4.C19H17ClN4O4.C15H17N3O4.C11H17BN2O4/c1-15(17-4-3-7-28-23(17)26)34-22(33)8-20-18(11-30-31(20)2)19-6-5-16(10-29-19)21(32)9-24-12-25(27,13-24)14-24;1-14(16-7-6-10-25-21(16)24)31-20(29)11-19-17(13-27-28(19)5)18-9-8-15(12-26-18)22(30)32-23(2,3)4;1-11(13-4-3-7-21-18(13)20)28-17(25)8-16-14(10-23-24(16)2)15-6-5-12(9-22-15)19(26)27;1-15(2,3)22-14(21)9-5-6-11(16-7-9)10-8-17-18(4)12(10)13(19)20;1-11(2)6-17-12(18-7-11)8-5-13-14(3)9(8)10(15)16-4/h3-7,10-11,15H,8-9,12-14H2,1-2H3;6-10,12-14H,11H2,1-5H3;3-7,9-11H,8H2,1-2H3,(H,26,27);5-8H,1-4H3,(H,19,20);5H,6-7H2,1-4H3/t15-,24?,25?;14-;11-;;/m111../s1.

What are the key properties of tert-butyl 6-[5-[2-[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]-2-oxoethyl]-1-methylpyrazol-4-yl]pyridine-3-carboxylate;6-[5-[2-[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]-2-oxoethyl]-1-methylpyrazol-4-yl]pyridine-3-carboxylic acid;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[4-[5-[2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)acetyl]-2-pyridinyl]-1-methylpyrazol-5-yl]acetate;methyl 4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1-methylpyrazole-5-carboxylate;1-methyl-4-[5-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]pyrazole-5-carboxylic acid?

tert-butyl 6-[5-[2-[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]-2-oxoethyl]-1-methylpyrazol-4-yl]pyridine-3-carboxylate;6-[5-[2-[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]-2-oxoethyl]-1-methylpyrazol-4-yl]pyridine-3-carboxylic acid;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[4-[5-[2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)acetyl]-2-pyridinyl]-1-methylpyrazol-5-yl]acetate;methyl 4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1-methylpyrazole-5-carboxylate;1-methyl-4-[5-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]pyrazole-5-carboxylic acid has a molecular weight of 1896.09 g/mol, XLogP of 14.36, 25 rotatable bonds, 2 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 6-[5-[2-[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]-2-oxoethyl]-1-methylpyrazol-4-yl]pyridine-3-carboxylate;6-[5-[2-[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]-2-oxoethyl]-1-methylpyrazol-4-yl]pyridine-3-carboxylic acid;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[4-[5-[2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)acetyl]-2-pyridinyl]-1-methylpyrazol-5-yl]acetate;methyl 4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1-methylpyrazole-5-carboxylate;1-methyl-4-[5-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]pyrazole-5-carboxylic acid is sourced from PubChem (CID 167650166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).