7-(2,4-dimethyl-6-propan-2-yloxy-3-pyridinyl)-1-(oxolan-3-yl)-5H-pyrazolo[4,5-c]quinolin-4-one;ethyl 5-[4-(2,4-dimethyl-6-propan-2-yloxy-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

C72H84BN11O16 — CID 158080074

About 7-(2,4-dimethyl-6-propan-2-yloxy-3-pyridinyl)-1-(oxolan-3-yl)-5H-pyrazolo[4,5-c]quinolin-4-one;ethyl 5-[4-(2,4-dimethyl-6-propan-2-yloxy-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-(2,4-dimethyl-6-propan-2-yloxy-3-pyridinyl)-1-(oxolan-3-yl)-5H-pyrazolo[4,5-c]quinolin-4-one;ethyl 5-[4-(2,4-dimethyl-6-propan-2-yloxy-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 158080074) has the molecular formula C72H84BN11O16 and a molecular weight of 1370.34 g/mol. Its IUPAC name is 7-(2,4-dimethyl-6-propan-2-yloxy-3-pyridinyl)-1-(oxolan-3-yl)-5H-pyrazolo[4,5-c]quinolin-4-one;ethyl 5-[4-(2,4-dimethyl-6-propan-2-yloxy-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-(2,4-dimethyl-6-propan-2-yloxy-3-pyridinyl)-1-(oxolan-3-yl)-5H-pyrazolo[4,5-c]quinolin-4-one;ethyl 5-[4-(2,4-dimethyl-6-propan-2-yloxy-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: 158080074
• Molecular Formula: C72H84BN11O16
• Molecular Weight: 1370.34 g/mol
• Exact Mass: 1369.62
• IUPAC Name: 7-(2,4-dimethyl-6-propan-2-yloxy-3-pyridinyl)-1-(oxolan-3-yl)-5H-pyrazolo[4,5-c]quinolin-4-one;ethyl 5-[4-(2,4-dimethyl-6-propan-2-yloxy-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(OC(C)C)nc2C)cc1[N+](=O)[O-].CCOC(=O)c1cnn(C2CCOC2)c1-c1ccc(B2OC(C)(C)C(C)(C)O2)cc1[N+](=O)[O-].Cc1cc(OC(C)C)nc(C)c1-c1ccc2c(c1)[nH]c(=O)c1cnn(C3CCOC3)c12
• InChI: InChI=1S/C26H30N4O6.C24H26N4O3.C22H28BN3O7/c1-6-35-26(31)21-13-27-29(19-9-10-34-14-19)25(21)20-8-7-18(12-22(20)30(32)33)24-16(4)11-23(28-17(24)5)36-15(2)3;1-13(2)31-21-9-14(3)22(15(4)26-21)16-5-6-18-20(10-16)27-24(29)19-11-25-28(23(18)19)17-7-8-30-12-17;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/h7-8,11-13,15,19H,6,9-10,14H2,1-5H3;5-6,9-11,13,17H,7-8,12H2,1-4H3,(H,27,29);7-8,11-12,15H,6,9-10,13H2,1-5H3
• InChIKey: FMVQJWPHEGJLAN-UHFFFAOYSA-N
• XLogP: 12.26
• TPSA: 315.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 24
• Rotatable Bonds: 18
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1370.34
LogP ≤ 5	12.26
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-(2,4-dimethyl-6-propan-2-yloxy-3-pyridinyl)-1-(oxolan-3-yl)-5H-pyrazolo[4,5-c]quinolin-4-one;ethyl 5-[4-(2,4-dimethyl-6-propan-2-yloxy-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-(2,4-dimethyl-6-propan-2-yloxy-3-pyridinyl)-1-(oxolan-3-yl)-5H-pyrazolo[4,5-c]quinolin-4-one;ethyl 5-[4-(2,4-dimethyl-6-propan-2-yloxy-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 158080074) is 7-(2,4-dimethyl-6-propan-2-yloxy-3-pyridinyl)-1-(oxolan-3-yl)-5H-pyrazolo[4,5-c]quinolin-4-one;ethyl 5-[4-(2,4-dimethyl-6-propan-2-yloxy-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-(2,4-dimethyl-6-propan-2-yloxy-3-pyridinyl)-1-(oxolan-3-yl)-5H-pyrazolo[4,5-c]quinolin-4-one;ethyl 5-[4-(2,4-dimethyl-6-propan-2-yloxy-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-(2,4-dimethyl-6-propan-2-yloxy-3-pyridinyl)-1-(oxolan-3-yl)-5H-pyrazolo[4,5-c]quinolin-4-one;ethyl 5-[4-(2,4-dimethyl-6-propan-2-yloxy-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(OC(C)C)nc2C)cc1[N+](=O)[O-].CCOC(=O)c1cnn(C2CCOC2)c1-c1ccc(B2OC(C)(C)C(C)(C)O2)cc1[N+](=O)[O-].Cc1cc(OC(C)C)nc(C)c1-c1ccc2c(c1)[nH]c(=O)c1cnn(C3CCOC3)c12.

What is the InChIKey of 7-(2,4-dimethyl-6-propan-2-yloxy-3-pyridinyl)-1-(oxolan-3-yl)-5H-pyrazolo[4,5-c]quinolin-4-one;ethyl 5-[4-(2,4-dimethyl-6-propan-2-yloxy-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 FMVQJWPHEGJLAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O6.C24H26N4O3.C22H28BN3O7/c1-6-35-26(31)21-13-27-29(19-9-10-34-14-19)25(21)20-8-7-18(12-22(20)30(32)33)24-16(4)11-23(28-17(24)5)36-15(2)3;1-13(2)31-21-9-14(3)22(15(4)26-21)16-5-6-18-20(10-16)27-24(29)19-11-25-28(23(18)19)17-7-8-30-12-17;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/h7-8,11-13,15,19H,6,9-10,14H2,1-5H3;5-6,9-11,13,17H,7-8,12H2,1-4H3,(H,27,29);7-8,11-12,15H,6,9-10,13H2,1-5H3.

What are the key properties of 7-(2,4-dimethyl-6-propan-2-yloxy-3-pyridinyl)-1-(oxolan-3-yl)-5H-pyrazolo[4,5-c]quinolin-4-one;ethyl 5-[4-(2,4-dimethyl-6-propan-2-yloxy-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-(2,4-dimethyl-6-propan-2-yloxy-3-pyridinyl)-1-(oxolan-3-yl)-5H-pyrazolo[4,5-c]quinolin-4-one;ethyl 5-[4-(2,4-dimethyl-6-propan-2-yloxy-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 1370.34 g/mol, XLogP of 12.26, 18 rotatable bonds, 1 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(2,4-dimethyl-6-propan-2-yloxy-3-pyridinyl)-1-(oxolan-3-yl)-5H-pyrazolo[4,5-c]quinolin-4-one;ethyl 5-[4-(2,4-dimethyl-6-propan-2-yloxy-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 158080074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).