7-(6-ethoxy-2,4-dimethyl-3-pyridinyl)-1-(oxolan-3-yl)-5H-pyrazolo[4,5-c]quinolin-4-one;ethyl 5-[4-(6-ethoxy-2,4-dimethyl-3-pyridinyl)-2-nitrophenyl]-1-(oxolan-3-yl)pyrazole-4-carboxylate;ethyl 5-[2-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-(oxolan-3-yl)pyrazole-4-carboxylate

C70H80BN11O16 — CID 161059567

About 7-(6-ethoxy-2,4-dimethyl-3-pyridinyl)-1-(oxolan-3-yl)-5H-pyrazolo[4,5-c]quinolin-4-one;ethyl 5-[4-(6-ethoxy-2,4-dimethyl-3-pyridinyl)-2-nitrophenyl]-1-(oxolan-3-yl)pyrazole-4-carboxylate;ethyl 5-[2-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-(oxolan-3-yl)pyrazole-4-carboxylate

7-(6-ethoxy-2,4-dimethyl-3-pyridinyl)-1-(oxolan-3-yl)-5H-pyrazolo[4,5-c]quinolin-4-one;ethyl 5-[4-(6-ethoxy-2,4-dimethyl-3-pyridinyl)-2-nitrophenyl]-1-(oxolan-3-yl)pyrazole-4-carboxylate;ethyl 5-[2-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-(oxolan-3-yl)pyrazole-4-carboxylate (PubChem CID 161059567) has the molecular formula C70H80BN11O16 and a molecular weight of 1342.28 g/mol. Its IUPAC name is 7-(6-ethoxy-2,4-dimethyl-3-pyridinyl)-1-(oxolan-3-yl)-5H-pyrazolo[4,5-c]quinolin-4-one;ethyl 5-[4-(6-ethoxy-2,4-dimethyl-3-pyridinyl)-2-nitrophenyl]-1-(oxolan-3-yl)pyrazole-4-carboxylate;ethyl 5-[2-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-(oxolan-3-yl)pyrazole-4-carboxylate.

Molecular Properties

• Compound Name: 7-(6-ethoxy-2,4-dimethyl-3-pyridinyl)-1-(oxolan-3-yl)-5H-pyrazolo[4,5-c]quinolin-4-one;ethyl 5-[4-(6-ethoxy-2,4-dimethyl-3-pyridinyl)-2-nitrophenyl]-1-(oxolan-3-yl)pyrazole-4-carboxylate;ethyl 5-[2-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-(oxolan-3-yl)pyrazole-4-carboxylate
• PubChem CID: 161059567
• Molecular Formula: C70H80BN11O16
• Molecular Weight: 1342.28 g/mol
• Exact Mass: 1341.59
• IUPAC Name: 7-(6-ethoxy-2,4-dimethyl-3-pyridinyl)-1-(oxolan-3-yl)-5H-pyrazolo[4,5-c]quinolin-4-one;ethyl 5-[4-(6-ethoxy-2,4-dimethyl-3-pyridinyl)-2-nitrophenyl]-1-(oxolan-3-yl)pyrazole-4-carboxylate;ethyl 5-[2-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-(oxolan-3-yl)pyrazole-4-carboxylate
• SMILES: CCOC(=O)c1cnn(C2CCOC2)c1-c1ccc(-c2c(C)cc(OCC)nc2C)cc1[N+](=O)[O-].CCOC(=O)c1cnn(C2CCOC2)c1-c1ccc(B2OC(C)(C)C(C)(C)O2)cc1[N+](=O)[O-].CCOc1cc(C)c(-c2ccc3c(c2)[nH]c(=O)c2cnn(C4CCOC4)c23)c(C)n1
• InChI: InChI=1S/C25H28N4O6.C23H24N4O3.C22H28BN3O7/c1-5-34-22-11-15(3)23(16(4)27-22)17-7-8-19(21(12-17)29(31)32)24-20(25(30)35-6-2)13-26-28(24)18-9-10-33-14-18;1-4-30-20-9-13(2)21(14(3)25-20)15-5-6-17-19(10-15)26-23(28)18-11-24-27(22(17)18)16-7-8-29-12-16;1-6-31-20(27)17-12-24-25(15-9-10-30-13-15)19(17)16-8-7-14(11-18(16)26(28)29)23-32-21(2,3)22(4,5)33-23/h7-8,11-13,18H,5-6,9-10,14H2,1-4H3;5-6,9-11,16H,4,7-8,12H2,1-3H3,(H,26,28);7-8,11-12,15H,6,9-10,13H2,1-5H3
• InChIKey: UDFJBBANHDVGLV-UHFFFAOYSA-N
• XLogP: 11.49
• TPSA: 315.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 24
• Rotatable Bonds: 18
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1342.28
LogP ≤ 5	11.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 7-(6-ethoxy-2,4-dimethyl-3-pyridinyl)-1-(oxolan-3-yl)-5H-pyrazolo[4,5-c]quinolin-4-one;ethyl 5-[4-(6-ethoxy-2,4-dimethyl-3-pyridinyl)-2-nitrophenyl]-1-(oxolan-3-yl)pyrazole-4-carboxylate;ethyl 5-[2-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-(oxolan-3-yl)pyrazole-4-carboxylate (CID 161059567) is 7-(6-ethoxy-2,4-dimethyl-3-pyridinyl)-1-(oxolan-3-yl)-5H-pyrazolo[4,5-c]quinolin-4-one;ethyl 5-[4-(6-ethoxy-2,4-dimethyl-3-pyridinyl)-2-nitrophenyl]-1-(oxolan-3-yl)pyrazole-4-carboxylate;ethyl 5-[2-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-(oxolan-3-yl)pyrazole-4-carboxylate.

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

The canonical SMILES for 7-(6-ethoxy-2,4-dimethyl-3-pyridinyl)-1-(oxolan-3-yl)-5H-pyrazolo[4,5-c]quinolin-4-one;ethyl 5-[4-(6-ethoxy-2,4-dimethyl-3-pyridinyl)-2-nitrophenyl]-1-(oxolan-3-yl)pyrazole-4-carboxylate;ethyl 5-[2-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-(oxolan-3-yl)pyrazole-4-carboxylate is CCOC(=O)c1cnn(C2CCOC2)c1-c1ccc(-c2c(C)cc(OCC)nc2C)cc1[N+](=O)[O-].CCOC(=O)c1cnn(C2CCOC2)c1-c1ccc(B2OC(C)(C)C(C)(C)O2)cc1[N+](=O)[O-].CCOc1cc(C)c(-c2ccc3c(c2)[nH]c(=O)c2cnn(C4CCOC4)c23)c(C)n1.

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

The InChIKey is UDFJBBANHDVGLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O6.C23H24N4O3.C22H28BN3O7/c1-5-34-22-11-15(3)23(16(4)27-22)17-7-8-19(21(12-17)29(31)32)24-20(25(30)35-6-2)13-26-28(24)18-9-10-33-14-18;1-4-30-20-9-13(2)21(14(3)25-20)15-5-6-17-19(10-15)26-23(28)18-11-24-27(22(17)18)16-7-8-29-12-16;1-6-31-20(27)17-12-24-25(15-9-10-30-13-15)19(17)16-8-7-14(11-18(16)26(28)29)23-32-21(2,3)22(4,5)33-23/h7-8,11-13,18H,5-6,9-10,14H2,1-4H3;5-6,9-11,16H,4,7-8,12H2,1-3H3,(H,26,28);7-8,11-12,15H,6,9-10,13H2,1-5H3.

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

7-(6-ethoxy-2,4-dimethyl-3-pyridinyl)-1-(oxolan-3-yl)-5H-pyrazolo[4,5-c]quinolin-4-one;ethyl 5-[4-(6-ethoxy-2,4-dimethyl-3-pyridinyl)-2-nitrophenyl]-1-(oxolan-3-yl)pyrazole-4-carboxylate;ethyl 5-[2-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-(oxolan-3-yl)pyrazole-4-carboxylate has a molecular weight of 1342.28 g/mol, XLogP of 11.49, 18 rotatable bonds, 1 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(6-ethoxy-2,4-dimethyl-3-pyridinyl)-1-(oxolan-3-yl)-5H-pyrazolo[4,5-c]quinolin-4-one;ethyl 5-[4-(6-ethoxy-2,4-dimethyl-3-pyridinyl)-2-nitrophenyl]-1-(oxolan-3-yl)pyrazole-4-carboxylate;ethyl 5-[2-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-(oxolan-3-yl)pyrazole-4-carboxylate is sourced from PubChem (CID 161059567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).