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

C116H128BrN19O20 — CID 157308633

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

ethyl 5-(4-bromo-2-nitrophenyl)-1-(oxepan-4-yl)pyrazole-4-carboxylate;ethyl 5-[4-(2-methoxy-3,5-dimethyl-4-pyridinyl)-2-nitrophenyl]-1-(oxepan-4-yl)pyrazole-4-carboxylate;7-(2-methoxy-3,5-dimethyl-4-pyridinyl)-1-[(4S)-oxepan-4-yl]-5H-pyrazolo[4,5-c]quinolin-4-one;7-(2-methoxy-3,5-dimethyl-4-pyridinyl)-1-[(4R)-oxepan-4-yl]-5H-pyrazolo[4,5-c]quinolin-4-one;7-(2-methoxy-3,5-dimethyl-4-pyridinyl)-1-(oxepan-4-yl)-5H-pyrazolo[4,5-c]quinolin-4-one (PubChem CID 157308633) has the molecular formula C116H128BrN19O20 and a molecular weight of 2188.32 g/mol. Its IUPAC name is ethyl 5-(4-bromo-2-nitrophenyl)-1-(oxepan-4-yl)pyrazole-4-carboxylate;ethyl 5-[4-(2-methoxy-3,5-dimethyl-4-pyridinyl)-2-nitrophenyl]-1-(oxepan-4-yl)pyrazole-4-carboxylate;7-(2-methoxy-3,5-dimethyl-4-pyridinyl)-1-[(4S)-oxepan-4-yl]-5H-pyrazolo[4,5-c]quinolin-4-one;7-(2-methoxy-3,5-dimethyl-4-pyridinyl)-1-[(4R)-oxepan-4-yl]-5H-pyrazolo[4,5-c]quinolin-4-one;7-(2-methoxy-3,5-dimethyl-4-pyridinyl)-1-(oxepan-4-yl)-5H-pyrazolo[4,5-c]quinolin-4-one.

Molecular Properties

• Compound Name: ethyl 5-(4-bromo-2-nitrophenyl)-1-(oxepan-4-yl)pyrazole-4-carboxylate;ethyl 5-[4-(2-methoxy-3,5-dimethyl-4-pyridinyl)-2-nitrophenyl]-1-(oxepan-4-yl)pyrazole-4-carboxylate;7-(2-methoxy-3,5-dimethyl-4-pyridinyl)-1-[(4S)-oxepan-4-yl]-5H-pyrazolo[4,5-c]quinolin-4-one;7-(2-methoxy-3,5-dimethyl-4-pyridinyl)-1-[(4R)-oxepan-4-yl]-5H-pyrazolo[4,5-c]quinolin-4-one;7-(2-methoxy-3,5-dimethyl-4-pyridinyl)-1-(oxepan-4-yl)-5H-pyrazolo[4,5-c]quinolin-4-one
• PubChem CID: 157308633
• Molecular Formula: C116H128BrN19O20
• Molecular Weight: 2188.32 g/mol
• Exact Mass: 2185.88
• IUPAC Name: ethyl 5-(4-bromo-2-nitrophenyl)-1-(oxepan-4-yl)pyrazole-4-carboxylate;ethyl 5-[4-(2-methoxy-3,5-dimethyl-4-pyridinyl)-2-nitrophenyl]-1-(oxepan-4-yl)pyrazole-4-carboxylate;7-(2-methoxy-3,5-dimethyl-4-pyridinyl)-1-[(4S)-oxepan-4-yl]-5H-pyrazolo[4,5-c]quinolin-4-one;7-(2-methoxy-3,5-dimethyl-4-pyridinyl)-1-[(4R)-oxepan-4-yl]-5H-pyrazolo[4,5-c]quinolin-4-one;7-(2-methoxy-3,5-dimethyl-4-pyridinyl)-1-(oxepan-4-yl)-5H-pyrazolo[4,5-c]quinolin-4-one
• SMILES: CCOC(=O)c1cnn(C2CCCOCC2)c1-c1ccc(-c2c(C)cnc(OC)c2C)cc1[N+](=O)[O-].CCOC(=O)c1cnn(C2CCCOCC2)c1-c1ccc(Br)cc1[N+](=O)[O-].COc1ncc(C)c(-c2ccc3c(c2)[nH]c(=O)c2cnn(C4CCCOCC4)c23)c1C.COc1ncc(C)c(-c2ccc3c(c2)[nH]c(=O)c2cnn([C@@H]4CCCOCC4)c23)c1C.COc1ncc(C)c(-c2ccc3c(c2)[nH]c(=O)c2cnn([C@H]4CCCOCC4)c23)c1C
• InChI: InChI=1S/C26H30N4O6.3C24H26N4O3.C18H20BrN3O5/c1-5-36-26(31)21-15-28-29(19-7-6-11-35-12-10-19)24(21)20-9-8-18(13-22(20)30(32)33)23-16(2)14-27-25(34-4)17(23)3;3*1-14-12-25-24(30-3)15(2)21(14)16-6-7-18-20(11-16)27-23(29)19-13-26-28(22(18)19)17-5-4-9-31-10-8-17;1-2-27-18(23)15-11-20-21(13-4-3-8-26-9-7-13)17(15)14-6-5-12(19)10-16(14)22(24)25/h8-9,13-15,19H,5-7,10-12H2,1-4H3;3*6-7,11-13,17H,4-5,8-10H2,1-3H3,(H,27,29);5-6,10-11,13H,2-4,7-9H2,1H3/t;2*17-;;/m.10../s1
• InChIKey: BCTWZLDBCOCDAJ-PRXZFVSDSA-N
• XLogP: 22.12
• TPSA: 461.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 34
• Rotatable Bonds: 21
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2188.32
LogP ≤ 5	22.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	34

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

The IUPAC name of ethyl 5-(4-bromo-2-nitrophenyl)-1-(oxepan-4-yl)pyrazole-4-carboxylate;ethyl 5-[4-(2-methoxy-3,5-dimethyl-4-pyridinyl)-2-nitrophenyl]-1-(oxepan-4-yl)pyrazole-4-carboxylate;7-(2-methoxy-3,5-dimethyl-4-pyridinyl)-1-[(4S)-oxepan-4-yl]-5H-pyrazolo[4,5-c]quinolin-4-one;7-(2-methoxy-3,5-dimethyl-4-pyridinyl)-1-[(4R)-oxepan-4-yl]-5H-pyrazolo[4,5-c]quinolin-4-one;7-(2-methoxy-3,5-dimethyl-4-pyridinyl)-1-(oxepan-4-yl)-5H-pyrazolo[4,5-c]quinolin-4-one (CID 157308633) is ethyl 5-(4-bromo-2-nitrophenyl)-1-(oxepan-4-yl)pyrazole-4-carboxylate;ethyl 5-[4-(2-methoxy-3,5-dimethyl-4-pyridinyl)-2-nitrophenyl]-1-(oxepan-4-yl)pyrazole-4-carboxylate;7-(2-methoxy-3,5-dimethyl-4-pyridinyl)-1-[(4S)-oxepan-4-yl]-5H-pyrazolo[4,5-c]quinolin-4-one;7-(2-methoxy-3,5-dimethyl-4-pyridinyl)-1-[(4R)-oxepan-4-yl]-5H-pyrazolo[4,5-c]quinolin-4-one;7-(2-methoxy-3,5-dimethyl-4-pyridinyl)-1-(oxepan-4-yl)-5H-pyrazolo[4,5-c]quinolin-4-one.

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

The canonical SMILES for ethyl 5-(4-bromo-2-nitrophenyl)-1-(oxepan-4-yl)pyrazole-4-carboxylate;ethyl 5-[4-(2-methoxy-3,5-dimethyl-4-pyridinyl)-2-nitrophenyl]-1-(oxepan-4-yl)pyrazole-4-carboxylate;7-(2-methoxy-3,5-dimethyl-4-pyridinyl)-1-[(4S)-oxepan-4-yl]-5H-pyrazolo[4,5-c]quinolin-4-one;7-(2-methoxy-3,5-dimethyl-4-pyridinyl)-1-[(4R)-oxepan-4-yl]-5H-pyrazolo[4,5-c]quinolin-4-one;7-(2-methoxy-3,5-dimethyl-4-pyridinyl)-1-(oxepan-4-yl)-5H-pyrazolo[4,5-c]quinolin-4-one is CCOC(=O)c1cnn(C2CCCOCC2)c1-c1ccc(-c2c(C)cnc(OC)c2C)cc1[N+](=O)[O-].CCOC(=O)c1cnn(C2CCCOCC2)c1-c1ccc(Br)cc1[N+](=O)[O-].COc1ncc(C)c(-c2ccc3c(c2)[nH]c(=O)c2cnn(C4CCCOCC4)c23)c1C.COc1ncc(C)c(-c2ccc3c(c2)[nH]c(=O)c2cnn([C@@H]4CCCOCC4)c23)c1C.COc1ncc(C)c(-c2ccc3c(c2)[nH]c(=O)c2cnn([C@H]4CCCOCC4)c23)c1C.

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

The InChIKey is BCTWZLDBCOCDAJ-PRXZFVSDSA-N. The full InChI is InChI=1S/C26H30N4O6.3C24H26N4O3.C18H20BrN3O5/c1-5-36-26(31)21-15-28-29(19-7-6-11-35-12-10-19)24(21)20-9-8-18(13-22(20)30(32)33)23-16(2)14-27-25(34-4)17(23)3;3*1-14-12-25-24(30-3)15(2)21(14)16-6-7-18-20(11-16)27-23(29)19-13-26-28(22(18)19)17-5-4-9-31-10-8-17;1-2-27-18(23)15-11-20-21(13-4-3-8-26-9-7-13)17(15)14-6-5-12(19)10-16(14)22(24)25/h8-9,13-15,19H,5-7,10-12H2,1-4H3;3*6-7,11-13,17H,4-5,8-10H2,1-3H3,(H,27,29);5-6,10-11,13H,2-4,7-9H2,1H3/t;2*17-;;/m.10../s1.

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

ethyl 5-(4-bromo-2-nitrophenyl)-1-(oxepan-4-yl)pyrazole-4-carboxylate;ethyl 5-[4-(2-methoxy-3,5-dimethyl-4-pyridinyl)-2-nitrophenyl]-1-(oxepan-4-yl)pyrazole-4-carboxylate;7-(2-methoxy-3,5-dimethyl-4-pyridinyl)-1-[(4S)-oxepan-4-yl]-5H-pyrazolo[4,5-c]quinolin-4-one;7-(2-methoxy-3,5-dimethyl-4-pyridinyl)-1-[(4R)-oxepan-4-yl]-5H-pyrazolo[4,5-c]quinolin-4-one;7-(2-methoxy-3,5-dimethyl-4-pyridinyl)-1-(oxepan-4-yl)-5H-pyrazolo[4,5-c]quinolin-4-one has a molecular weight of 2188.32 g/mol, XLogP of 22.12, 21 rotatable bonds, 3 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-(4-bromo-2-nitrophenyl)-1-(oxepan-4-yl)pyrazole-4-carboxylate;ethyl 5-[4-(2-methoxy-3,5-dimethyl-4-pyridinyl)-2-nitrophenyl]-1-(oxepan-4-yl)pyrazole-4-carboxylate;7-(2-methoxy-3,5-dimethyl-4-pyridinyl)-1-[(4S)-oxepan-4-yl]-5H-pyrazolo[4,5-c]quinolin-4-one;7-(2-methoxy-3,5-dimethyl-4-pyridinyl)-1-[(4R)-oxepan-4-yl]-5H-pyrazolo[4,5-c]quinolin-4-one;7-(2-methoxy-3,5-dimethyl-4-pyridinyl)-1-(oxepan-4-yl)-5H-pyrazolo[4,5-c]quinolin-4-one is sourced from PubChem (CID 157308633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).