1-(1,4-dioxepan-6-yl)-7-(2-methoxy-3,5-dimethyl-4-pyridinyl)-5H-pyrazolo[4,5-c]quinolin-4-one;ethyl 5-(4-bromo-2-nitrophenyl)-1-(1,4-dioxepan-6-yl)pyrazole-4-carboxylate;ethyl 1-(1,4-dioxepan-6-yl)-5-[4-(2-methoxy-3,5-dimethyl-4-pyridinyl)-2-nitrophenyl]pyrazole-4-carboxylate

C65H70BrN11O17 — CID 158912989

About 1-(1,4-dioxepan-6-yl)-7-(2-methoxy-3,5-dimethyl-4-pyridinyl)-5H-pyrazolo[4,5-c]quinolin-4-one;ethyl 5-(4-bromo-2-nitrophenyl)-1-(1,4-dioxepan-6-yl)pyrazole-4-carboxylate;ethyl 1-(1,4-dioxepan-6-yl)-5-[4-(2-methoxy-3,5-dimethyl-4-pyridinyl)-2-nitrophenyl]pyrazole-4-carboxylate

1-(1,4-dioxepan-6-yl)-7-(2-methoxy-3,5-dimethyl-4-pyridinyl)-5H-pyrazolo[4,5-c]quinolin-4-one;ethyl 5-(4-bromo-2-nitrophenyl)-1-(1,4-dioxepan-6-yl)pyrazole-4-carboxylate;ethyl 1-(1,4-dioxepan-6-yl)-5-[4-(2-methoxy-3,5-dimethyl-4-pyridinyl)-2-nitrophenyl]pyrazole-4-carboxylate (PubChem CID 158912989) has the molecular formula C65H70BrN11O17 and a molecular weight of 1357.24 g/mol. Its IUPAC name is 1-(1,4-dioxepan-6-yl)-7-(2-methoxy-3,5-dimethyl-4-pyridinyl)-5H-pyrazolo[4,5-c]quinolin-4-one;ethyl 5-(4-bromo-2-nitrophenyl)-1-(1,4-dioxepan-6-yl)pyrazole-4-carboxylate;ethyl 1-(1,4-dioxepan-6-yl)-5-[4-(2-methoxy-3,5-dimethyl-4-pyridinyl)-2-nitrophenyl]pyrazole-4-carboxylate.

Molecular Properties

• Compound Name: 1-(1,4-dioxepan-6-yl)-7-(2-methoxy-3,5-dimethyl-4-pyridinyl)-5H-pyrazolo[4,5-c]quinolin-4-one;ethyl 5-(4-bromo-2-nitrophenyl)-1-(1,4-dioxepan-6-yl)pyrazole-4-carboxylate;ethyl 1-(1,4-dioxepan-6-yl)-5-[4-(2-methoxy-3,5-dimethyl-4-pyridinyl)-2-nitrophenyl]pyrazole-4-carboxylate
• PubChem CID: 158912989
• Molecular Formula: C65H70BrN11O17
• Molecular Weight: 1357.24 g/mol
• Exact Mass: 1355.41
• IUPAC Name: 1-(1,4-dioxepan-6-yl)-7-(2-methoxy-3,5-dimethyl-4-pyridinyl)-5H-pyrazolo[4,5-c]quinolin-4-one;ethyl 5-(4-bromo-2-nitrophenyl)-1-(1,4-dioxepan-6-yl)pyrazole-4-carboxylate;ethyl 1-(1,4-dioxepan-6-yl)-5-[4-(2-methoxy-3,5-dimethyl-4-pyridinyl)-2-nitrophenyl]pyrazole-4-carboxylate
• SMILES: CCOC(=O)c1cnn(C2COCCOC2)c1-c1ccc(-c2c(C)cnc(OC)c2C)cc1[N+](=O)[O-].CCOC(=O)c1cnn(C2COCCOC2)c1-c1ccc(Br)cc1[N+](=O)[O-].COc1ncc(C)c(-c2ccc3c(c2)[nH]c(=O)c2cnn(C4COCCOC4)c23)c1C
• InChI: InChI=1S/C25H28N4O7.C23H24N4O4.C17H18BrN3O6/c1-5-36-25(30)20-12-27-28(18-13-34-8-9-35-14-18)23(20)19-7-6-17(10-21(19)29(31)32)22-15(2)11-26-24(33-4)16(22)3;1-13-9-24-23(29-3)14(2)20(13)15-4-5-17-19(8-15)26-22(28)18-10-25-27(21(17)18)16-11-30-6-7-31-12-16;1-2-27-17(22)14-8-19-20(12-9-25-5-6-26-10-12)16(14)13-4-3-11(18)7-15(13)21(23)24/h6-7,10-12,18H,5,8-9,13-14H2,1-4H3;4-5,8-10,16H,6-7,11-12H2,1-3H3,(H,26,28);3-4,7-8,12H,2,5-6,9-10H2,1H3
• InChIKey: JGWNUJFZTGYFEO-UHFFFAOYSA-N
• XLogP: 10.05
• TPSA: 324.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 25
• Rotatable Bonds: 15
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1357.24
LogP ≤ 5	10.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'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 1-(1,4-dioxepan-6-yl)-7-(2-methoxy-3,5-dimethyl-4-pyridinyl)-5H-pyrazolo[4,5-c]quinolin-4-one;ethyl 5-(4-bromo-2-nitrophenyl)-1-(1,4-dioxepan-6-yl)pyrazole-4-carboxylate;ethyl 1-(1,4-dioxepan-6-yl)-5-[4-(2-methoxy-3,5-dimethyl-4-pyridinyl)-2-nitrophenyl]pyrazole-4-carboxylate?

The IUPAC name of 1-(1,4-dioxepan-6-yl)-7-(2-methoxy-3,5-dimethyl-4-pyridinyl)-5H-pyrazolo[4,5-c]quinolin-4-one;ethyl 5-(4-bromo-2-nitrophenyl)-1-(1,4-dioxepan-6-yl)pyrazole-4-carboxylate;ethyl 1-(1,4-dioxepan-6-yl)-5-[4-(2-methoxy-3,5-dimethyl-4-pyridinyl)-2-nitrophenyl]pyrazole-4-carboxylate (CID 158912989) is 1-(1,4-dioxepan-6-yl)-7-(2-methoxy-3,5-dimethyl-4-pyridinyl)-5H-pyrazolo[4,5-c]quinolin-4-one;ethyl 5-(4-bromo-2-nitrophenyl)-1-(1,4-dioxepan-6-yl)pyrazole-4-carboxylate;ethyl 1-(1,4-dioxepan-6-yl)-5-[4-(2-methoxy-3,5-dimethyl-4-pyridinyl)-2-nitrophenyl]pyrazole-4-carboxylate.

What is the SMILES notation for 1-(1,4-dioxepan-6-yl)-7-(2-methoxy-3,5-dimethyl-4-pyridinyl)-5H-pyrazolo[4,5-c]quinolin-4-one;ethyl 5-(4-bromo-2-nitrophenyl)-1-(1,4-dioxepan-6-yl)pyrazole-4-carboxylate;ethyl 1-(1,4-dioxepan-6-yl)-5-[4-(2-methoxy-3,5-dimethyl-4-pyridinyl)-2-nitrophenyl]pyrazole-4-carboxylate?

The canonical SMILES for 1-(1,4-dioxepan-6-yl)-7-(2-methoxy-3,5-dimethyl-4-pyridinyl)-5H-pyrazolo[4,5-c]quinolin-4-one;ethyl 5-(4-bromo-2-nitrophenyl)-1-(1,4-dioxepan-6-yl)pyrazole-4-carboxylate;ethyl 1-(1,4-dioxepan-6-yl)-5-[4-(2-methoxy-3,5-dimethyl-4-pyridinyl)-2-nitrophenyl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(C2COCCOC2)c1-c1ccc(-c2c(C)cnc(OC)c2C)cc1[N+](=O)[O-].CCOC(=O)c1cnn(C2COCCOC2)c1-c1ccc(Br)cc1[N+](=O)[O-].COc1ncc(C)c(-c2ccc3c(c2)[nH]c(=O)c2cnn(C4COCCOC4)c23)c1C.

What is the InChIKey of 1-(1,4-dioxepan-6-yl)-7-(2-methoxy-3,5-dimethyl-4-pyridinyl)-5H-pyrazolo[4,5-c]quinolin-4-one;ethyl 5-(4-bromo-2-nitrophenyl)-1-(1,4-dioxepan-6-yl)pyrazole-4-carboxylate;ethyl 1-(1,4-dioxepan-6-yl)-5-[4-(2-methoxy-3,5-dimethyl-4-pyridinyl)-2-nitrophenyl]pyrazole-4-carboxylate?

The InChIKey is JGWNUJFZTGYFEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O7.C23H24N4O4.C17H18BrN3O6/c1-5-36-25(30)20-12-27-28(18-13-34-8-9-35-14-18)23(20)19-7-6-17(10-21(19)29(31)32)22-15(2)11-26-24(33-4)16(22)3;1-13-9-24-23(29-3)14(2)20(13)15-4-5-17-19(8-15)26-22(28)18-10-25-27(21(17)18)16-11-30-6-7-31-12-16;1-2-27-17(22)14-8-19-20(12-9-25-5-6-26-10-12)16(14)13-4-3-11(18)7-15(13)21(23)24/h6-7,10-12,18H,5,8-9,13-14H2,1-4H3;4-5,8-10,16H,6-7,11-12H2,1-3H3,(H,26,28);3-4,7-8,12H,2,5-6,9-10H2,1H3.

What are the key properties of 1-(1,4-dioxepan-6-yl)-7-(2-methoxy-3,5-dimethyl-4-pyridinyl)-5H-pyrazolo[4,5-c]quinolin-4-one;ethyl 5-(4-bromo-2-nitrophenyl)-1-(1,4-dioxepan-6-yl)pyrazole-4-carboxylate;ethyl 1-(1,4-dioxepan-6-yl)-5-[4-(2-methoxy-3,5-dimethyl-4-pyridinyl)-2-nitrophenyl]pyrazole-4-carboxylate?

1-(1,4-dioxepan-6-yl)-7-(2-methoxy-3,5-dimethyl-4-pyridinyl)-5H-pyrazolo[4,5-c]quinolin-4-one;ethyl 5-(4-bromo-2-nitrophenyl)-1-(1,4-dioxepan-6-yl)pyrazole-4-carboxylate;ethyl 1-(1,4-dioxepan-6-yl)-5-[4-(2-methoxy-3,5-dimethyl-4-pyridinyl)-2-nitrophenyl]pyrazole-4-carboxylate has a molecular weight of 1357.24 g/mol, XLogP of 10.05, 15 rotatable bonds, 1 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1,4-dioxepan-6-yl)-7-(2-methoxy-3,5-dimethyl-4-pyridinyl)-5H-pyrazolo[4,5-c]quinolin-4-one;ethyl 5-(4-bromo-2-nitrophenyl)-1-(1,4-dioxepan-6-yl)pyrazole-4-carboxylate;ethyl 1-(1,4-dioxepan-6-yl)-5-[4-(2-methoxy-3,5-dimethyl-4-pyridinyl)-2-nitrophenyl]pyrazole-4-carboxylate is sourced from PubChem (CID 158912989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).