ethyl 5-(4-bromo-2-fluorophenyl)-1-[(3R,4S)-4-hydroxyoxolan-3-yl]pyrazole-4-carboxylate;ethyl 3-(4-bromo-2-fluorophenyl)-3-oxopropanoate;ethyl 5-[2-fluoro-4-(2-methoxy-4,6-dimethyl-3-pyridinyl)phenyl]-1-[(3R,4S)-4-hydroxyoxolan-3-yl]pyrazole-4-carboxylate;ethyl 5-[2-fluoro-4-(2-methoxy-4,6-dimethyl-3-pyridinyl)phenyl]-1-[(3R,4S)-4-methoxyoxolan-3-yl]pyrazole-4-carboxylate

C76H80Br2F4N8O17 — CID 159708367

About ethyl 5-(4-bromo-2-fluorophenyl)-1-[(3R,4S)-4-hydroxyoxolan-3-yl]pyrazole-4-carboxylate;ethyl 3-(4-bromo-2-fluorophenyl)-3-oxopropanoate;ethyl 5-[2-fluoro-4-(2-methoxy-4,6-dimethyl-3-pyridinyl)phenyl]-1-[(3R,4S)-4-hydroxyoxolan-3-yl]pyrazole-4-carboxylate;ethyl 5-[2-fluoro-4-(2-methoxy-4,6-dimethyl-3-pyridinyl)phenyl]-1-[(3R,4S)-4-methoxyoxolan-3-yl]pyrazole-4-carboxylate

ethyl 5-(4-bromo-2-fluorophenyl)-1-[(3R,4S)-4-hydroxyoxolan-3-yl]pyrazole-4-carboxylate;ethyl 3-(4-bromo-2-fluorophenyl)-3-oxopropanoate;ethyl 5-[2-fluoro-4-(2-methoxy-4,6-dimethyl-3-pyridinyl)phenyl]-1-[(3R,4S)-4-hydroxyoxolan-3-yl]pyrazole-4-carboxylate;ethyl 5-[2-fluoro-4-(2-methoxy-4,6-dimethyl-3-pyridinyl)phenyl]-1-[(3R,4S)-4-methoxyoxolan-3-yl]pyrazole-4-carboxylate (PubChem CID 159708367) has the molecular formula C76H80Br2F4N8O17 and a molecular weight of 1613.31 g/mol. Its IUPAC name is ethyl 5-(4-bromo-2-fluorophenyl)-1-[(3R,4S)-4-hydroxyoxolan-3-yl]pyrazole-4-carboxylate;ethyl 3-(4-bromo-2-fluorophenyl)-3-oxopropanoate;ethyl 5-[2-fluoro-4-(2-methoxy-4,6-dimethyl-3-pyridinyl)phenyl]-1-[(3R,4S)-4-hydroxyoxolan-3-yl]pyrazole-4-carboxylate;ethyl 5-[2-fluoro-4-(2-methoxy-4,6-dimethyl-3-pyridinyl)phenyl]-1-[(3R,4S)-4-methoxyoxolan-3-yl]pyrazole-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-(4-bromo-2-fluorophenyl)-1-[(3R,4S)-4-hydroxyoxolan-3-yl]pyrazole-4-carboxylate;ethyl 3-(4-bromo-2-fluorophenyl)-3-oxopropanoate;ethyl 5-[2-fluoro-4-(2-methoxy-4,6-dimethyl-3-pyridinyl)phenyl]-1-[(3R,4S)-4-hydroxyoxolan-3-yl]pyrazole-4-carboxylate;ethyl 5-[2-fluoro-4-(2-methoxy-4,6-dimethyl-3-pyridinyl)phenyl]-1-[(3R,4S)-4-methoxyoxolan-3-yl]pyrazole-4-carboxylate
• PubChem CID: 159708367
• Molecular Formula: C76H80Br2F4N8O17
• Molecular Weight: 1613.31 g/mol
• Exact Mass: 1610.39
• IUPAC Name: ethyl 5-(4-bromo-2-fluorophenyl)-1-[(3R,4S)-4-hydroxyoxolan-3-yl]pyrazole-4-carboxylate;ethyl 3-(4-bromo-2-fluorophenyl)-3-oxopropanoate;ethyl 5-[2-fluoro-4-(2-methoxy-4,6-dimethyl-3-pyridinyl)phenyl]-1-[(3R,4S)-4-hydroxyoxolan-3-yl]pyrazole-4-carboxylate;ethyl 5-[2-fluoro-4-(2-methoxy-4,6-dimethyl-3-pyridinyl)phenyl]-1-[(3R,4S)-4-methoxyoxolan-3-yl]pyrazole-4-carboxylate
• SMILES: CCOC(=O)CC(=O)c1ccc(Br)cc1F.CCOC(=O)c1cnn([C@@H]2COC[C@H]2O)c1-c1ccc(-c2c(C)cc(C)nc2OC)cc1F.CCOC(=O)c1cnn([C@@H]2COC[C@H]2O)c1-c1ccc(Br)cc1F.CCOC(=O)c1cnn([C@@H]2COC[C@H]2OC)c1-c1ccc(-c2c(C)cc(C)nc2OC)cc1F
• InChI: InChI=1S/C25H28FN3O5.C24H26FN3O5.C16H16BrFN2O4.C11H10BrFO3/c1-6-34-25(30)18-11-27-29(20-12-33-13-21(20)31-4)23(18)17-8-7-16(10-19(17)26)22-14(2)9-15(3)28-24(22)32-5;1-5-33-24(30)17-10-26-28(19-11-32-12-20(19)29)22(17)16-7-6-15(9-18(16)25)21-13(2)8-14(3)27-23(21)31-4;1-2-24-16(22)11-6-19-20(13-7-23-8-14(13)21)15(11)10-4-3-9(17)5-12(10)18;1-2-16-11(15)6-10(14)8-4-3-7(12)5-9(8)13/h7-11,20-21H,6,12-13H2,1-5H3;6-10,19-20,29H,5,11-12H2,1-4H3;3-6,13-14,21H,2,7-8H2,1H3;3-5H,2,6H2,1H3/t20-,21-;19-,20-;13-,14-;/m111./s1
• InChIKey: MYMZIMFRCRAXRD-HTWMIAEFSA-N
• XLogP: 12.91
• TPSA: 297.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 25
• Rotatable Bonds: 21
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1613.31
LogP ≤ 5	12.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-bromo-2-fluorophenyl)-1-[(3R,4S)-4-hydroxyoxolan-3-yl]pyrazole-4-carboxylate;ethyl 3-(4-bromo-2-fluorophenyl)-3-oxopropanoate;ethyl 5-[2-fluoro-4-(2-methoxy-4,6-dimethyl-3-pyridinyl)phenyl]-1-[(3R,4S)-4-hydroxyoxolan-3-yl]pyrazole-4-carboxylate;ethyl 5-[2-fluoro-4-(2-methoxy-4,6-dimethyl-3-pyridinyl)phenyl]-1-[(3R,4S)-4-methoxyoxolan-3-yl]pyrazole-4-carboxylate?

The IUPAC name of ethyl 5-(4-bromo-2-fluorophenyl)-1-[(3R,4S)-4-hydroxyoxolan-3-yl]pyrazole-4-carboxylate;ethyl 3-(4-bromo-2-fluorophenyl)-3-oxopropanoate;ethyl 5-[2-fluoro-4-(2-methoxy-4,6-dimethyl-3-pyridinyl)phenyl]-1-[(3R,4S)-4-hydroxyoxolan-3-yl]pyrazole-4-carboxylate;ethyl 5-[2-fluoro-4-(2-methoxy-4,6-dimethyl-3-pyridinyl)phenyl]-1-[(3R,4S)-4-methoxyoxolan-3-yl]pyrazole-4-carboxylate (CID 159708367) is ethyl 5-(4-bromo-2-fluorophenyl)-1-[(3R,4S)-4-hydroxyoxolan-3-yl]pyrazole-4-carboxylate;ethyl 3-(4-bromo-2-fluorophenyl)-3-oxopropanoate;ethyl 5-[2-fluoro-4-(2-methoxy-4,6-dimethyl-3-pyridinyl)phenyl]-1-[(3R,4S)-4-hydroxyoxolan-3-yl]pyrazole-4-carboxylate;ethyl 5-[2-fluoro-4-(2-methoxy-4,6-dimethyl-3-pyridinyl)phenyl]-1-[(3R,4S)-4-methoxyoxolan-3-yl]pyrazole-4-carboxylate.

What is the SMILES notation for ethyl 5-(4-bromo-2-fluorophenyl)-1-[(3R,4S)-4-hydroxyoxolan-3-yl]pyrazole-4-carboxylate;ethyl 3-(4-bromo-2-fluorophenyl)-3-oxopropanoate;ethyl 5-[2-fluoro-4-(2-methoxy-4,6-dimethyl-3-pyridinyl)phenyl]-1-[(3R,4S)-4-hydroxyoxolan-3-yl]pyrazole-4-carboxylate;ethyl 5-[2-fluoro-4-(2-methoxy-4,6-dimethyl-3-pyridinyl)phenyl]-1-[(3R,4S)-4-methoxyoxolan-3-yl]pyrazole-4-carboxylate?

The canonical SMILES for ethyl 5-(4-bromo-2-fluorophenyl)-1-[(3R,4S)-4-hydroxyoxolan-3-yl]pyrazole-4-carboxylate;ethyl 3-(4-bromo-2-fluorophenyl)-3-oxopropanoate;ethyl 5-[2-fluoro-4-(2-methoxy-4,6-dimethyl-3-pyridinyl)phenyl]-1-[(3R,4S)-4-hydroxyoxolan-3-yl]pyrazole-4-carboxylate;ethyl 5-[2-fluoro-4-(2-methoxy-4,6-dimethyl-3-pyridinyl)phenyl]-1-[(3R,4S)-4-methoxyoxolan-3-yl]pyrazole-4-carboxylate is CCOC(=O)CC(=O)c1ccc(Br)cc1F.CCOC(=O)c1cnn([C@@H]2COC[C@H]2O)c1-c1ccc(-c2c(C)cc(C)nc2OC)cc1F.CCOC(=O)c1cnn([C@@H]2COC[C@H]2O)c1-c1ccc(Br)cc1F.CCOC(=O)c1cnn([C@@H]2COC[C@H]2OC)c1-c1ccc(-c2c(C)cc(C)nc2OC)cc1F.

What is the InChIKey of ethyl 5-(4-bromo-2-fluorophenyl)-1-[(3R,4S)-4-hydroxyoxolan-3-yl]pyrazole-4-carboxylate;ethyl 3-(4-bromo-2-fluorophenyl)-3-oxopropanoate;ethyl 5-[2-fluoro-4-(2-methoxy-4,6-dimethyl-3-pyridinyl)phenyl]-1-[(3R,4S)-4-hydroxyoxolan-3-yl]pyrazole-4-carboxylate;ethyl 5-[2-fluoro-4-(2-methoxy-4,6-dimethyl-3-pyridinyl)phenyl]-1-[(3R,4S)-4-methoxyoxolan-3-yl]pyrazole-4-carboxylate?

The InChIKey is MYMZIMFRCRAXRD-HTWMIAEFSA-N. The full InChI is InChI=1S/C25H28FN3O5.C24H26FN3O5.C16H16BrFN2O4.C11H10BrFO3/c1-6-34-25(30)18-11-27-29(20-12-33-13-21(20)31-4)23(18)17-8-7-16(10-19(17)26)22-14(2)9-15(3)28-24(22)32-5;1-5-33-24(30)17-10-26-28(19-11-32-12-20(19)29)22(17)16-7-6-15(9-18(16)25)21-13(2)8-14(3)27-23(21)31-4;1-2-24-16(22)11-6-19-20(13-7-23-8-14(13)21)15(11)10-4-3-9(17)5-12(10)18;1-2-16-11(15)6-10(14)8-4-3-7(12)5-9(8)13/h7-11,20-21H,6,12-13H2,1-5H3;6-10,19-20,29H,5,11-12H2,1-4H3;3-6,13-14,21H,2,7-8H2,1H3;3-5H,2,6H2,1H3/t20-,21-;19-,20-;13-,14-;/m111./s1.

What are the key properties of ethyl 5-(4-bromo-2-fluorophenyl)-1-[(3R,4S)-4-hydroxyoxolan-3-yl]pyrazole-4-carboxylate;ethyl 3-(4-bromo-2-fluorophenyl)-3-oxopropanoate;ethyl 5-[2-fluoro-4-(2-methoxy-4,6-dimethyl-3-pyridinyl)phenyl]-1-[(3R,4S)-4-hydroxyoxolan-3-yl]pyrazole-4-carboxylate;ethyl 5-[2-fluoro-4-(2-methoxy-4,6-dimethyl-3-pyridinyl)phenyl]-1-[(3R,4S)-4-methoxyoxolan-3-yl]pyrazole-4-carboxylate?

ethyl 5-(4-bromo-2-fluorophenyl)-1-[(3R,4S)-4-hydroxyoxolan-3-yl]pyrazole-4-carboxylate;ethyl 3-(4-bromo-2-fluorophenyl)-3-oxopropanoate;ethyl 5-[2-fluoro-4-(2-methoxy-4,6-dimethyl-3-pyridinyl)phenyl]-1-[(3R,4S)-4-hydroxyoxolan-3-yl]pyrazole-4-carboxylate;ethyl 5-[2-fluoro-4-(2-methoxy-4,6-dimethyl-3-pyridinyl)phenyl]-1-[(3R,4S)-4-methoxyoxolan-3-yl]pyrazole-4-carboxylate has a molecular weight of 1613.31 g/mol, XLogP of 12.91, 21 rotatable bonds, 2 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-(4-bromo-2-fluorophenyl)-1-[(3R,4S)-4-hydroxyoxolan-3-yl]pyrazole-4-carboxylate;ethyl 3-(4-bromo-2-fluorophenyl)-3-oxopropanoate;ethyl 5-[2-fluoro-4-(2-methoxy-4,6-dimethyl-3-pyridinyl)phenyl]-1-[(3R,4S)-4-hydroxyoxolan-3-yl]pyrazole-4-carboxylate;ethyl 5-[2-fluoro-4-(2-methoxy-4,6-dimethyl-3-pyridinyl)phenyl]-1-[(3R,4S)-4-methoxyoxolan-3-yl]pyrazole-4-carboxylate is sourced from PubChem (CID 159708367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).