ethyl 5-[2-fluoro-4-(2-methoxy-4,6-dimethyl-3-pyridinyl)phenyl]-1-(oxan-4-yl)pyrazole-4-carboxylate;ethyl 5-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-(oxan-4-yl)pyrazole-4-carboxylate;5-[2-fluoro-4-(2-methoxy-4,6-dimethyl-3-pyridinyl)phenyl]-1-(oxan-4-yl)pyrazole-4-carboxamide;7-(2-methoxy-4,6-dimethyl-3-pyridinyl)-1-(oxan-4-yl)-5H-pyrazolo[4,5-c]quinolin-4-one

C94H107BF3N13O15 — CID 157076015

About ethyl 5-[2-fluoro-4-(2-methoxy-4,6-dimethyl-3-pyridinyl)phenyl]-1-(oxan-4-yl)pyrazole-4-carboxylate;ethyl 5-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-(oxan-4-yl)pyrazole-4-carboxylate;5-[2-fluoro-4-(2-methoxy-4,6-dimethyl-3-pyridinyl)phenyl]-1-(oxan-4-yl)pyrazole-4-carboxamide;7-(2-methoxy-4,6-dimethyl-3-pyridinyl)-1-(oxan-4-yl)-5H-pyrazolo[4,5-c]quinolin-4-one

ethyl 5-[2-fluoro-4-(2-methoxy-4,6-dimethyl-3-pyridinyl)phenyl]-1-(oxan-4-yl)pyrazole-4-carboxylate;ethyl 5-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-(oxan-4-yl)pyrazole-4-carboxylate;5-[2-fluoro-4-(2-methoxy-4,6-dimethyl-3-pyridinyl)phenyl]-1-(oxan-4-yl)pyrazole-4-carboxamide;7-(2-methoxy-4,6-dimethyl-3-pyridinyl)-1-(oxan-4-yl)-5H-pyrazolo[4,5-c]quinolin-4-one (PubChem CID 157076015) has the molecular formula C94H107BF3N13O15 and a molecular weight of 1726.77 g/mol. Its IUPAC name is ethyl 5-[2-fluoro-4-(2-methoxy-4,6-dimethyl-3-pyridinyl)phenyl]-1-(oxan-4-yl)pyrazole-4-carboxylate;ethyl 5-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-(oxan-4-yl)pyrazole-4-carboxylate;5-[2-fluoro-4-(2-methoxy-4,6-dimethyl-3-pyridinyl)phenyl]-1-(oxan-4-yl)pyrazole-4-carboxamide;7-(2-methoxy-4,6-dimethyl-3-pyridinyl)-1-(oxan-4-yl)-5H-pyrazolo[4,5-c]quinolin-4-one.

Molecular Properties

• Compound Name: ethyl 5-[2-fluoro-4-(2-methoxy-4,6-dimethyl-3-pyridinyl)phenyl]-1-(oxan-4-yl)pyrazole-4-carboxylate;ethyl 5-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-(oxan-4-yl)pyrazole-4-carboxylate;5-[2-fluoro-4-(2-methoxy-4,6-dimethyl-3-pyridinyl)phenyl]-1-(oxan-4-yl)pyrazole-4-carboxamide;7-(2-methoxy-4,6-dimethyl-3-pyridinyl)-1-(oxan-4-yl)-5H-pyrazolo[4,5-c]quinolin-4-one
• PubChem CID: 157076015
• Molecular Formula: C94H107BF3N13O15
• Molecular Weight: 1726.77 g/mol
• Exact Mass: 1725.81
• IUPAC Name: ethyl 5-[2-fluoro-4-(2-methoxy-4,6-dimethyl-3-pyridinyl)phenyl]-1-(oxan-4-yl)pyrazole-4-carboxylate;ethyl 5-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-(oxan-4-yl)pyrazole-4-carboxylate;5-[2-fluoro-4-(2-methoxy-4,6-dimethyl-3-pyridinyl)phenyl]-1-(oxan-4-yl)pyrazole-4-carboxamide;7-(2-methoxy-4,6-dimethyl-3-pyridinyl)-1-(oxan-4-yl)-5H-pyrazolo[4,5-c]quinolin-4-one
• SMILES: CCOC(=O)c1cnn(C2CCOCC2)c1-c1ccc(-c2c(C)cc(C)nc2OC)cc1F.CCOC(=O)c1cnn(C2CCOCC2)c1-c1ccc(B2OC(C)(C)C(C)(C)O2)cc1F.COc1nc(C)cc(C)c1-c1ccc(-c2c(C(N)=O)cnn2C2CCOCC2)c(F)c1.COc1nc(C)cc(C)c1-c1ccc2c(c1)[nH]c(=O)c1cnn(C3CCOCC3)c12
• InChI: InChI=1S/C25H28FN3O4.C23H30BFN2O5.C23H25FN4O3.C23H24N4O3/c1-5-33-25(30)20-14-27-29(18-8-10-32-11-9-18)23(20)19-7-6-17(13-21(19)26)22-15(2)12-16(3)28-24(22)31-4;1-6-30-21(28)18-14-26-27(16-9-11-29-12-10-16)20(18)17-8-7-15(13-19(17)25)24-31-22(2,3)23(4,5)32-24;1-13-10-14(2)27-23(30-3)20(13)15-4-5-17(19(24)11-15)21-18(22(25)29)12-26-28(21)16-6-8-31-9-7-16;1-13-10-14(2)25-23(29-3)20(13)15-4-5-17-19(11-15)26-22(28)18-12-24-27(21(17)18)16-6-8-30-9-7-16/h6-7,12-14,18H,5,8-11H2,1-4H3;7-8,13-14,16H,6,9-12H2,1-5H3;4-5,10-12,16H,6-9H2,1-3H3,(H2,25,29);4-5,10-12,16H,6-9H2,1-3H3,(H,26,28)
• InChIKey: ACZHICIFSPZPGH-UHFFFAOYSA-N
• XLogP: 16.17
• TPSA: 321.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 26
• Rotatable Bonds: 19
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1726.77
LogP ≤ 5	16.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-fluoro-4-(2-methoxy-4,6-dimethyl-3-pyridinyl)phenyl]-1-(oxan-4-yl)pyrazole-4-carboxylate;ethyl 5-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-(oxan-4-yl)pyrazole-4-carboxylate;5-[2-fluoro-4-(2-methoxy-4,6-dimethyl-3-pyridinyl)phenyl]-1-(oxan-4-yl)pyrazole-4-carboxamide;7-(2-methoxy-4,6-dimethyl-3-pyridinyl)-1-(oxan-4-yl)-5H-pyrazolo[4,5-c]quinolin-4-one?

The IUPAC name of ethyl 5-[2-fluoro-4-(2-methoxy-4,6-dimethyl-3-pyridinyl)phenyl]-1-(oxan-4-yl)pyrazole-4-carboxylate;ethyl 5-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-(oxan-4-yl)pyrazole-4-carboxylate;5-[2-fluoro-4-(2-methoxy-4,6-dimethyl-3-pyridinyl)phenyl]-1-(oxan-4-yl)pyrazole-4-carboxamide;7-(2-methoxy-4,6-dimethyl-3-pyridinyl)-1-(oxan-4-yl)-5H-pyrazolo[4,5-c]quinolin-4-one (CID 157076015) is ethyl 5-[2-fluoro-4-(2-methoxy-4,6-dimethyl-3-pyridinyl)phenyl]-1-(oxan-4-yl)pyrazole-4-carboxylate;ethyl 5-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-(oxan-4-yl)pyrazole-4-carboxylate;5-[2-fluoro-4-(2-methoxy-4,6-dimethyl-3-pyridinyl)phenyl]-1-(oxan-4-yl)pyrazole-4-carboxamide;7-(2-methoxy-4,6-dimethyl-3-pyridinyl)-1-(oxan-4-yl)-5H-pyrazolo[4,5-c]quinolin-4-one.

What is the SMILES notation for ethyl 5-[2-fluoro-4-(2-methoxy-4,6-dimethyl-3-pyridinyl)phenyl]-1-(oxan-4-yl)pyrazole-4-carboxylate;ethyl 5-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-(oxan-4-yl)pyrazole-4-carboxylate;5-[2-fluoro-4-(2-methoxy-4,6-dimethyl-3-pyridinyl)phenyl]-1-(oxan-4-yl)pyrazole-4-carboxamide;7-(2-methoxy-4,6-dimethyl-3-pyridinyl)-1-(oxan-4-yl)-5H-pyrazolo[4,5-c]quinolin-4-one?

The canonical SMILES for ethyl 5-[2-fluoro-4-(2-methoxy-4,6-dimethyl-3-pyridinyl)phenyl]-1-(oxan-4-yl)pyrazole-4-carboxylate;ethyl 5-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-(oxan-4-yl)pyrazole-4-carboxylate;5-[2-fluoro-4-(2-methoxy-4,6-dimethyl-3-pyridinyl)phenyl]-1-(oxan-4-yl)pyrazole-4-carboxamide;7-(2-methoxy-4,6-dimethyl-3-pyridinyl)-1-(oxan-4-yl)-5H-pyrazolo[4,5-c]quinolin-4-one is CCOC(=O)c1cnn(C2CCOCC2)c1-c1ccc(-c2c(C)cc(C)nc2OC)cc1F.CCOC(=O)c1cnn(C2CCOCC2)c1-c1ccc(B2OC(C)(C)C(C)(C)O2)cc1F.COc1nc(C)cc(C)c1-c1ccc(-c2c(C(N)=O)cnn2C2CCOCC2)c(F)c1.COc1nc(C)cc(C)c1-c1ccc2c(c1)[nH]c(=O)c1cnn(C3CCOCC3)c12.

What is the InChIKey of ethyl 5-[2-fluoro-4-(2-methoxy-4,6-dimethyl-3-pyridinyl)phenyl]-1-(oxan-4-yl)pyrazole-4-carboxylate;ethyl 5-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-(oxan-4-yl)pyrazole-4-carboxylate;5-[2-fluoro-4-(2-methoxy-4,6-dimethyl-3-pyridinyl)phenyl]-1-(oxan-4-yl)pyrazole-4-carboxamide;7-(2-methoxy-4,6-dimethyl-3-pyridinyl)-1-(oxan-4-yl)-5H-pyrazolo[4,5-c]quinolin-4-one?

The InChIKey is ACZHICIFSPZPGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN3O4.C23H30BFN2O5.C23H25FN4O3.C23H24N4O3/c1-5-33-25(30)20-14-27-29(18-8-10-32-11-9-18)23(20)19-7-6-17(13-21(19)26)22-15(2)12-16(3)28-24(22)31-4;1-6-30-21(28)18-14-26-27(16-9-11-29-12-10-16)20(18)17-8-7-15(13-19(17)25)24-31-22(2,3)23(4,5)32-24;1-13-10-14(2)27-23(30-3)20(13)15-4-5-17(19(24)11-15)21-18(22(25)29)12-26-28(21)16-6-8-31-9-7-16;1-13-10-14(2)25-23(29-3)20(13)15-4-5-17-19(11-15)26-22(28)18-12-24-27(21(17)18)16-6-8-30-9-7-16/h6-7,12-14,18H,5,8-11H2,1-4H3;7-8,13-14,16H,6,9-12H2,1-5H3;4-5,10-12,16H,6-9H2,1-3H3,(H2,25,29);4-5,10-12,16H,6-9H2,1-3H3,(H,26,28).

What are the key properties of ethyl 5-[2-fluoro-4-(2-methoxy-4,6-dimethyl-3-pyridinyl)phenyl]-1-(oxan-4-yl)pyrazole-4-carboxylate;ethyl 5-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-(oxan-4-yl)pyrazole-4-carboxylate;5-[2-fluoro-4-(2-methoxy-4,6-dimethyl-3-pyridinyl)phenyl]-1-(oxan-4-yl)pyrazole-4-carboxamide;7-(2-methoxy-4,6-dimethyl-3-pyridinyl)-1-(oxan-4-yl)-5H-pyrazolo[4,5-c]quinolin-4-one?

ethyl 5-[2-fluoro-4-(2-methoxy-4,6-dimethyl-3-pyridinyl)phenyl]-1-(oxan-4-yl)pyrazole-4-carboxylate;ethyl 5-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-(oxan-4-yl)pyrazole-4-carboxylate;5-[2-fluoro-4-(2-methoxy-4,6-dimethyl-3-pyridinyl)phenyl]-1-(oxan-4-yl)pyrazole-4-carboxamide;7-(2-methoxy-4,6-dimethyl-3-pyridinyl)-1-(oxan-4-yl)-5H-pyrazolo[4,5-c]quinolin-4-one has a molecular weight of 1726.77 g/mol, XLogP of 16.17, 19 rotatable bonds, 2 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-[2-fluoro-4-(2-methoxy-4,6-dimethyl-3-pyridinyl)phenyl]-1-(oxan-4-yl)pyrazole-4-carboxylate;ethyl 5-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-(oxan-4-yl)pyrazole-4-carboxylate;5-[2-fluoro-4-(2-methoxy-4,6-dimethyl-3-pyridinyl)phenyl]-1-(oxan-4-yl)pyrazole-4-carboxamide;7-(2-methoxy-4,6-dimethyl-3-pyridinyl)-1-(oxan-4-yl)-5H-pyrazolo[4,5-c]quinolin-4-one is sourced from PubChem (CID 157076015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).