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

C89H102BBrN14O21 — CID 159138614

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

7-(3,5-dimethyl-2-propan-2-yloxy-4-pyridinyl)-1-[(3S)-oxolan-3-yl]-5H-pyrazolo[4,5-c]quinolin-4-one;ethyl 5-(4-bromo-5-methyl-2-nitrophenyl)-1-[(3S)-oxolan-3-yl]pyrazole-4-carboxylate;ethyl 5-[4-(3,5-dimethyl-2-propan-2-yloxy-4-pyridinyl)-2-nitrophenyl]-1-[(3S)-oxolan-3-yl]pyrazole-4-carboxylate;ethyl 5-[2-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-[(3S)-oxolan-3-yl]pyrazole-4-carboxylate (PubChem CID 159138614) has the molecular formula C89H102BBrN14O21 and a molecular weight of 1794.59 g/mol. Its IUPAC name is 7-(3,5-dimethyl-2-propan-2-yloxy-4-pyridinyl)-1-[(3S)-oxolan-3-yl]-5H-pyrazolo[4,5-c]quinolin-4-one;ethyl 5-(4-bromo-5-methyl-2-nitrophenyl)-1-[(3S)-oxolan-3-yl]pyrazole-4-carboxylate;ethyl 5-[4-(3,5-dimethyl-2-propan-2-yloxy-4-pyridinyl)-2-nitrophenyl]-1-[(3S)-oxolan-3-yl]pyrazole-4-carboxylate;ethyl 5-[2-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-[(3S)-oxolan-3-yl]pyrazole-4-carboxylate.

Molecular Properties

• Compound Name: 7-(3,5-dimethyl-2-propan-2-yloxy-4-pyridinyl)-1-[(3S)-oxolan-3-yl]-5H-pyrazolo[4,5-c]quinolin-4-one;ethyl 5-(4-bromo-5-methyl-2-nitrophenyl)-1-[(3S)-oxolan-3-yl]pyrazole-4-carboxylate;ethyl 5-[4-(3,5-dimethyl-2-propan-2-yloxy-4-pyridinyl)-2-nitrophenyl]-1-[(3S)-oxolan-3-yl]pyrazole-4-carboxylate;ethyl 5-[2-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-[(3S)-oxolan-3-yl]pyrazole-4-carboxylate
• PubChem CID: 159138614
• Molecular Formula: C89H102BBrN14O21
• Molecular Weight: 1794.59 g/mol
• Exact Mass: 1792.66
• IUPAC Name: 7-(3,5-dimethyl-2-propan-2-yloxy-4-pyridinyl)-1-[(3S)-oxolan-3-yl]-5H-pyrazolo[4,5-c]quinolin-4-one;ethyl 5-(4-bromo-5-methyl-2-nitrophenyl)-1-[(3S)-oxolan-3-yl]pyrazole-4-carboxylate;ethyl 5-[4-(3,5-dimethyl-2-propan-2-yloxy-4-pyridinyl)-2-nitrophenyl]-1-[(3S)-oxolan-3-yl]pyrazole-4-carboxylate;ethyl 5-[2-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-[(3S)-oxolan-3-yl]pyrazole-4-carboxylate
• SMILES: CCOC(=O)c1cnn([C@H]2CCOC2)c1-c1cc(C)c(Br)cc1[N+](=O)[O-].CCOC(=O)c1cnn([C@H]2CCOC2)c1-c1ccc(-c2c(C)cnc(OC(C)C)c2C)cc1[N+](=O)[O-].CCOC(=O)c1cnn([C@H]2CCOC2)c1-c1ccc(B2OC(C)(C)C(C)(C)O2)cc1[N+](=O)[O-].Cc1cnc(OC(C)C)c(C)c1-c1ccc2c(c1)[nH]c(=O)c1cnn([C@H]3CCOC3)c12
• InChI: InChI=1S/C26H30N4O6.C24H26N4O3.C22H28BN3O7.C17H18BrN3O5/c1-6-35-26(31)21-13-28-29(19-9-10-34-14-19)24(21)20-8-7-18(11-22(20)30(32)33)23-16(4)12-27-25(17(23)5)36-15(2)3;1-13(2)31-24-15(4)21(14(3)10-25-24)16-5-6-18-20(9-16)27-23(29)19-11-26-28(22(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;1-3-26-17(22)13-8-19-20(11-4-5-25-9-11)16(13)12-6-10(2)14(18)7-15(12)21(23)24/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;6-8,11H,3-5,9H2,1-2H3/t19-;17-;15-;11-/m0000/s1
• InChIKey: KHUXCEYCFPWHNI-CEFHSOKYSA-N
• XLogP: 15.93
• TPSA: 412.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 31
• Rotatable Bonds: 23
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1794.59
LogP ≤ 5	15.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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-(3,5-dimethyl-2-propan-2-yloxy-4-pyridinyl)-1-[(3S)-oxolan-3-yl]-5H-pyrazolo[4,5-c]quinolin-4-one;ethyl 5-(4-bromo-5-methyl-2-nitrophenyl)-1-[(3S)-oxolan-3-yl]pyrazole-4-carboxylate;ethyl 5-[4-(3,5-dimethyl-2-propan-2-yloxy-4-pyridinyl)-2-nitrophenyl]-1-[(3S)-oxolan-3-yl]pyrazole-4-carboxylate;ethyl 5-[2-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-[(3S)-oxolan-3-yl]pyrazole-4-carboxylate?

The IUPAC name of 7-(3,5-dimethyl-2-propan-2-yloxy-4-pyridinyl)-1-[(3S)-oxolan-3-yl]-5H-pyrazolo[4,5-c]quinolin-4-one;ethyl 5-(4-bromo-5-methyl-2-nitrophenyl)-1-[(3S)-oxolan-3-yl]pyrazole-4-carboxylate;ethyl 5-[4-(3,5-dimethyl-2-propan-2-yloxy-4-pyridinyl)-2-nitrophenyl]-1-[(3S)-oxolan-3-yl]pyrazole-4-carboxylate;ethyl 5-[2-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-[(3S)-oxolan-3-yl]pyrazole-4-carboxylate (CID 159138614) is 7-(3,5-dimethyl-2-propan-2-yloxy-4-pyridinyl)-1-[(3S)-oxolan-3-yl]-5H-pyrazolo[4,5-c]quinolin-4-one;ethyl 5-(4-bromo-5-methyl-2-nitrophenyl)-1-[(3S)-oxolan-3-yl]pyrazole-4-carboxylate;ethyl 5-[4-(3,5-dimethyl-2-propan-2-yloxy-4-pyridinyl)-2-nitrophenyl]-1-[(3S)-oxolan-3-yl]pyrazole-4-carboxylate;ethyl 5-[2-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-[(3S)-oxolan-3-yl]pyrazole-4-carboxylate.

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

The canonical SMILES for 7-(3,5-dimethyl-2-propan-2-yloxy-4-pyridinyl)-1-[(3S)-oxolan-3-yl]-5H-pyrazolo[4,5-c]quinolin-4-one;ethyl 5-(4-bromo-5-methyl-2-nitrophenyl)-1-[(3S)-oxolan-3-yl]pyrazole-4-carboxylate;ethyl 5-[4-(3,5-dimethyl-2-propan-2-yloxy-4-pyridinyl)-2-nitrophenyl]-1-[(3S)-oxolan-3-yl]pyrazole-4-carboxylate;ethyl 5-[2-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-[(3S)-oxolan-3-yl]pyrazole-4-carboxylate is CCOC(=O)c1cnn([C@H]2CCOC2)c1-c1cc(C)c(Br)cc1[N+](=O)[O-].CCOC(=O)c1cnn([C@H]2CCOC2)c1-c1ccc(-c2c(C)cnc(OC(C)C)c2C)cc1[N+](=O)[O-].CCOC(=O)c1cnn([C@H]2CCOC2)c1-c1ccc(B2OC(C)(C)C(C)(C)O2)cc1[N+](=O)[O-].Cc1cnc(OC(C)C)c(C)c1-c1ccc2c(c1)[nH]c(=O)c1cnn([C@H]3CCOC3)c12.

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

The InChIKey is KHUXCEYCFPWHNI-CEFHSOKYSA-N. The full InChI is InChI=1S/C26H30N4O6.C24H26N4O3.C22H28BN3O7.C17H18BrN3O5/c1-6-35-26(31)21-13-28-29(19-9-10-34-14-19)24(21)20-8-7-18(11-22(20)30(32)33)23-16(4)12-27-25(17(23)5)36-15(2)3;1-13(2)31-24-15(4)21(14(3)10-25-24)16-5-6-18-20(9-16)27-23(29)19-11-26-28(22(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;1-3-26-17(22)13-8-19-20(11-4-5-25-9-11)16(13)12-6-10(2)14(18)7-15(12)21(23)24/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;6-8,11H,3-5,9H2,1-2H3/t19-;17-;15-;11-/m0000/s1.

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

7-(3,5-dimethyl-2-propan-2-yloxy-4-pyridinyl)-1-[(3S)-oxolan-3-yl]-5H-pyrazolo[4,5-c]quinolin-4-one;ethyl 5-(4-bromo-5-methyl-2-nitrophenyl)-1-[(3S)-oxolan-3-yl]pyrazole-4-carboxylate;ethyl 5-[4-(3,5-dimethyl-2-propan-2-yloxy-4-pyridinyl)-2-nitrophenyl]-1-[(3S)-oxolan-3-yl]pyrazole-4-carboxylate;ethyl 5-[2-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-[(3S)-oxolan-3-yl]pyrazole-4-carboxylate has a molecular weight of 1794.59 g/mol, XLogP of 15.93, 23 rotatable bonds, 1 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(3,5-dimethyl-2-propan-2-yloxy-4-pyridinyl)-1-[(3S)-oxolan-3-yl]-5H-pyrazolo[4,5-c]quinolin-4-one;ethyl 5-(4-bromo-5-methyl-2-nitrophenyl)-1-[(3S)-oxolan-3-yl]pyrazole-4-carboxylate;ethyl 5-[4-(3,5-dimethyl-2-propan-2-yloxy-4-pyridinyl)-2-nitrophenyl]-1-[(3S)-oxolan-3-yl]pyrazole-4-carboxylate;ethyl 5-[2-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-[(3S)-oxolan-3-yl]pyrazole-4-carboxylate is sourced from PubChem (CID 159138614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).