tert-butyl 6-[5-[2-[(1R)-1-(3-fluorophenyl)ethoxy]-2-oxoethyl]-1-methylpyrazol-4-yl]pyridine-3-carboxylate;6-[5-[2-[(1R)-1-(3-fluorophenyl)ethoxy]-2-oxoethyl]-1-methylpyrazol-4-yl]pyridine-3-carboxylic acid;[(1R)-1-(3-fluorophenyl)ethyl] 2-[4-[5-[2-(3-cyano-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

C97H103BF3N15O19 — CID 167612205

About tert-butyl 6-[5-[2-[(1R)-1-(3-fluorophenyl)ethoxy]-2-oxoethyl]-1-methylpyrazol-4-yl]pyridine-3-carboxylate;6-[5-[2-[(1R)-1-(3-fluorophenyl)ethoxy]-2-oxoethyl]-1-methylpyrazol-4-yl]pyridine-3-carboxylic acid;[(1R)-1-(3-fluorophenyl)ethyl] 2-[4-[5-[2-(3-cyano-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-(3-fluorophenyl)ethoxy]-2-oxoethyl]-1-methylpyrazol-4-yl]pyridine-3-carboxylate;6-[5-[2-[(1R)-1-(3-fluorophenyl)ethoxy]-2-oxoethyl]-1-methylpyrazol-4-yl]pyridine-3-carboxylic acid;[(1R)-1-(3-fluorophenyl)ethyl] 2-[4-[5-[2-(3-cyano-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 167612205) has the molecular formula C97H103BF3N15O19 and a molecular weight of 1850.78 g/mol. Its IUPAC name is tert-butyl 6-[5-[2-[(1R)-1-(3-fluorophenyl)ethoxy]-2-oxoethyl]-1-methylpyrazol-4-yl]pyridine-3-carboxylate;6-[5-[2-[(1R)-1-(3-fluorophenyl)ethoxy]-2-oxoethyl]-1-methylpyrazol-4-yl]pyridine-3-carboxylic acid;[(1R)-1-(3-fluorophenyl)ethyl] 2-[4-[5-[2-(3-cyano-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-(3-fluorophenyl)ethoxy]-2-oxoethyl]-1-methylpyrazol-4-yl]pyridine-3-carboxylate;6-[5-[2-[(1R)-1-(3-fluorophenyl)ethoxy]-2-oxoethyl]-1-methylpyrazol-4-yl]pyridine-3-carboxylic acid;[(1R)-1-(3-fluorophenyl)ethyl] 2-[4-[5-[2-(3-cyano-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: 167612205
• Molecular Formula: C97H103BF3N15O19
• Molecular Weight: 1850.78 g/mol
• Exact Mass: 1849.76
• IUPAC Name: tert-butyl 6-[5-[2-[(1R)-1-(3-fluorophenyl)ethoxy]-2-oxoethyl]-1-methylpyrazol-4-yl]pyridine-3-carboxylate;6-[5-[2-[(1R)-1-(3-fluorophenyl)ethoxy]-2-oxoethyl]-1-methylpyrazol-4-yl]pyridine-3-carboxylic acid;[(1R)-1-(3-fluorophenyl)ethyl] 2-[4-[5-[2-(3-cyano-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(C#N)(C3)C4)cn2)cnn1C)c1cccc(F)c1.C[C@@H](OC(=O)Cc1c(-c2ccc(C(=O)O)cn2)cnn1C)c1cccc(F)c1.C[C@@H](OC(=O)Cc1c(-c2ccc(C(=O)OC(C)(C)C)cn2)cnn1C)c1cccc(F)c1.Cn1ncc(-c2ccc(C(=O)OC(C)(C)C)cn2)c1C(=O)O
• InChI: InChI=1S/C27H25FN4O3.C24H26FN3O4.C20H18FN3O4.C15H17N3O4.C11H17BN2O4/c1-17(18-4-3-5-20(28)8-18)35-25(34)9-23-21(12-31-32(23)2)22-7-6-19(11-30-22)24(33)10-26-13-27(14-26,15-26)16-29;1-15(16-7-6-8-18(25)11-16)31-22(29)12-21-19(14-27-28(21)5)20-10-9-17(13-26-20)23(30)32-24(2,3)4;1-12(13-4-3-5-15(21)8-13)28-19(25)9-18-16(11-23-24(18)2)17-7-6-14(10-22-17)20(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/h3-8,11-12,17H,9-10,13-15H2,1-2H3;6-11,13-15H,12H2,1-5H3;3-8,10-12H,9H2,1-2H3,(H,26,27);5-8H,1-4H3,(H,19,20);5H,6-7H2,1-4H3/t17-,26?,27?;15-;12-;;/m111../s1
• InChIKey: LFHYUAWBYRXKMY-JWWNWUFSSA-N
• XLogP: 14.43
• TPSA: 432.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 32
• Rotatable Bonds: 25
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1850.78
LogP ≤ 5	14.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', '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-(3-fluorophenyl)ethoxy]-2-oxoethyl]-1-methylpyrazol-4-yl]pyridine-3-carboxylate;6-[5-[2-[(1R)-1-(3-fluorophenyl)ethoxy]-2-oxoethyl]-1-methylpyrazol-4-yl]pyridine-3-carboxylic acid;[(1R)-1-(3-fluorophenyl)ethyl] 2-[4-[5-[2-(3-cyano-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-(3-fluorophenyl)ethoxy]-2-oxoethyl]-1-methylpyrazol-4-yl]pyridine-3-carboxylate;6-[5-[2-[(1R)-1-(3-fluorophenyl)ethoxy]-2-oxoethyl]-1-methylpyrazol-4-yl]pyridine-3-carboxylic acid;[(1R)-1-(3-fluorophenyl)ethyl] 2-[4-[5-[2-(3-cyano-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 167612205) is tert-butyl 6-[5-[2-[(1R)-1-(3-fluorophenyl)ethoxy]-2-oxoethyl]-1-methylpyrazol-4-yl]pyridine-3-carboxylate;6-[5-[2-[(1R)-1-(3-fluorophenyl)ethoxy]-2-oxoethyl]-1-methylpyrazol-4-yl]pyridine-3-carboxylic acid;[(1R)-1-(3-fluorophenyl)ethyl] 2-[4-[5-[2-(3-cyano-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-(3-fluorophenyl)ethoxy]-2-oxoethyl]-1-methylpyrazol-4-yl]pyridine-3-carboxylate;6-[5-[2-[(1R)-1-(3-fluorophenyl)ethoxy]-2-oxoethyl]-1-methylpyrazol-4-yl]pyridine-3-carboxylic acid;[(1R)-1-(3-fluorophenyl)ethyl] 2-[4-[5-[2-(3-cyano-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-(3-fluorophenyl)ethoxy]-2-oxoethyl]-1-methylpyrazol-4-yl]pyridine-3-carboxylate;6-[5-[2-[(1R)-1-(3-fluorophenyl)ethoxy]-2-oxoethyl]-1-methylpyrazol-4-yl]pyridine-3-carboxylic acid;[(1R)-1-(3-fluorophenyl)ethyl] 2-[4-[5-[2-(3-cyano-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(C#N)(C3)C4)cn2)cnn1C)c1cccc(F)c1.C[C@@H](OC(=O)Cc1c(-c2ccc(C(=O)O)cn2)cnn1C)c1cccc(F)c1.C[C@@H](OC(=O)Cc1c(-c2ccc(C(=O)OC(C)(C)C)cn2)cnn1C)c1cccc(F)c1.Cn1ncc(-c2ccc(C(=O)OC(C)(C)C)cn2)c1C(=O)O.

What is the InChIKey of tert-butyl 6-[5-[2-[(1R)-1-(3-fluorophenyl)ethoxy]-2-oxoethyl]-1-methylpyrazol-4-yl]pyridine-3-carboxylate;6-[5-[2-[(1R)-1-(3-fluorophenyl)ethoxy]-2-oxoethyl]-1-methylpyrazol-4-yl]pyridine-3-carboxylic acid;[(1R)-1-(3-fluorophenyl)ethyl] 2-[4-[5-[2-(3-cyano-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 LFHYUAWBYRXKMY-JWWNWUFSSA-N. The full InChI is InChI=1S/C27H25FN4O3.C24H26FN3O4.C20H18FN3O4.C15H17N3O4.C11H17BN2O4/c1-17(18-4-3-5-20(28)8-18)35-25(34)9-23-21(12-31-32(23)2)22-7-6-19(11-30-22)24(33)10-26-13-27(14-26,15-26)16-29;1-15(16-7-6-8-18(25)11-16)31-22(29)12-21-19(14-27-28(21)5)20-10-9-17(13-26-20)23(30)32-24(2,3)4;1-12(13-4-3-5-15(21)8-13)28-19(25)9-18-16(11-23-24(18)2)17-7-6-14(10-22-17)20(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/h3-8,11-12,17H,9-10,13-15H2,1-2H3;6-11,13-15H,12H2,1-5H3;3-8,10-12H,9H2,1-2H3,(H,26,27);5-8H,1-4H3,(H,19,20);5H,6-7H2,1-4H3/t17-,26?,27?;15-;12-;;/m111../s1.

What are the key properties of tert-butyl 6-[5-[2-[(1R)-1-(3-fluorophenyl)ethoxy]-2-oxoethyl]-1-methylpyrazol-4-yl]pyridine-3-carboxylate;6-[5-[2-[(1R)-1-(3-fluorophenyl)ethoxy]-2-oxoethyl]-1-methylpyrazol-4-yl]pyridine-3-carboxylic acid;[(1R)-1-(3-fluorophenyl)ethyl] 2-[4-[5-[2-(3-cyano-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-(3-fluorophenyl)ethoxy]-2-oxoethyl]-1-methylpyrazol-4-yl]pyridine-3-carboxylate;6-[5-[2-[(1R)-1-(3-fluorophenyl)ethoxy]-2-oxoethyl]-1-methylpyrazol-4-yl]pyridine-3-carboxylic acid;[(1R)-1-(3-fluorophenyl)ethyl] 2-[4-[5-[2-(3-cyano-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 1850.78 g/mol, XLogP of 14.43, 25 rotatable bonds, 2 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 6-[5-[2-[(1R)-1-(3-fluorophenyl)ethoxy]-2-oxoethyl]-1-methylpyrazol-4-yl]pyridine-3-carboxylate;6-[5-[2-[(1R)-1-(3-fluorophenyl)ethoxy]-2-oxoethyl]-1-methylpyrazol-4-yl]pyridine-3-carboxylic acid;[(1R)-1-(3-fluorophenyl)ethyl] 2-[4-[5-[2-(3-cyano-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 167612205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).