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

C99H105Br2F5N12O21 — CID 160991636

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

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-3,5-dimethyl-4-pyridinyl)phenyl]-1-[(3R,4S)-4-hydroxyoxolan-3-yl]pyrazole-4-carboxylate;ethyl 5-[2-fluoro-4-(2-methoxy-3,5-dimethyl-4-pyridinyl)phenyl]-1-[(3R,4S)-4-methoxyoxolan-3-yl]pyrazole-4-carboxylate;5-[2-fluoro-4-(2-methoxy-3,5-dimethyl-4-pyridinyl)phenyl]-1-[(3R,4S)-4-methoxyoxolan-3-yl]pyrazole-4-carboxamide (PubChem CID 160991636) has the molecular formula C99H105Br2F5N12O21 and a molecular weight of 2053.79 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-3,5-dimethyl-4-pyridinyl)phenyl]-1-[(3R,4S)-4-hydroxyoxolan-3-yl]pyrazole-4-carboxylate;ethyl 5-[2-fluoro-4-(2-methoxy-3,5-dimethyl-4-pyridinyl)phenyl]-1-[(3R,4S)-4-methoxyoxolan-3-yl]pyrazole-4-carboxylate;5-[2-fluoro-4-(2-methoxy-3,5-dimethyl-4-pyridinyl)phenyl]-1-[(3R,4S)-4-methoxyoxolan-3-yl]pyrazole-4-carboxamide.

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-3,5-dimethyl-4-pyridinyl)phenyl]-1-[(3R,4S)-4-hydroxyoxolan-3-yl]pyrazole-4-carboxylate;ethyl 5-[2-fluoro-4-(2-methoxy-3,5-dimethyl-4-pyridinyl)phenyl]-1-[(3R,4S)-4-methoxyoxolan-3-yl]pyrazole-4-carboxylate;5-[2-fluoro-4-(2-methoxy-3,5-dimethyl-4-pyridinyl)phenyl]-1-[(3R,4S)-4-methoxyoxolan-3-yl]pyrazole-4-carboxamide
• PubChem CID: 160991636
• Molecular Formula: C99H105Br2F5N12O21
• Molecular Weight: 2053.79 g/mol
• Exact Mass: 2050.58
• 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-3,5-dimethyl-4-pyridinyl)phenyl]-1-[(3R,4S)-4-hydroxyoxolan-3-yl]pyrazole-4-carboxylate;ethyl 5-[2-fluoro-4-(2-methoxy-3,5-dimethyl-4-pyridinyl)phenyl]-1-[(3R,4S)-4-methoxyoxolan-3-yl]pyrazole-4-carboxylate;5-[2-fluoro-4-(2-methoxy-3,5-dimethyl-4-pyridinyl)phenyl]-1-[(3R,4S)-4-methoxyoxolan-3-yl]pyrazole-4-carboxamide
• SMILES: CCOC(=O)CC(=O)c1ccc(Br)cc1F.CCOC(=O)c1cnn([C@@H]2COC[C@H]2O)c1-c1ccc(-c2c(C)cnc(OC)c2C)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)cnc(OC)c2C)cc1F.COc1ncc(C)c(-c2ccc(-c3c(C(N)=O)cnn3[C@@H]3COC[C@H]3OC)c(F)c2)c1C
• InChI: InChI=1S/C25H28FN3O5.C24H26FN3O5.C23H25FN4O4.C16H16BrFN2O4.C11H10BrFO3/c1-6-34-25(30)18-11-28-29(20-12-33-13-21(20)31-4)23(18)17-8-7-16(9-19(17)26)22-14(2)10-27-24(32-5)15(22)3;1-5-33-24(30)17-10-27-28(19-11-32-12-20(19)29)22(17)16-7-6-15(8-18(16)25)21-13(2)9-26-23(31-4)14(21)3;1-12-8-26-23(31-4)13(2)20(12)14-5-6-15(17(24)7-14)21-16(22(25)29)9-27-28(21)18-10-32-11-19(18)30-3;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;5-9,18-19H,10-11H2,1-4H3,(H2,25,29);3-6,13-14,21H,2,7-8H2,1H3;3-5H,2,6H2,1H3/t20-,21-;19-,20-;18-,19-;13-,14-;/m1111./s1
• InChIKey: TURZSLKXKCQPQA-GCHIFNMGSA-N
• XLogP: 15.97
• TPSA: 398.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 32
• Rotatable Bonds: 27
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2053.79
LogP ≤ 5	15.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	32

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

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-3,5-dimethyl-4-pyridinyl)phenyl]-1-[(3R,4S)-4-hydroxyoxolan-3-yl]pyrazole-4-carboxylate;ethyl 5-[2-fluoro-4-(2-methoxy-3,5-dimethyl-4-pyridinyl)phenyl]-1-[(3R,4S)-4-methoxyoxolan-3-yl]pyrazole-4-carboxylate;5-[2-fluoro-4-(2-methoxy-3,5-dimethyl-4-pyridinyl)phenyl]-1-[(3R,4S)-4-methoxyoxolan-3-yl]pyrazole-4-carboxamide (CID 160991636) 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-3,5-dimethyl-4-pyridinyl)phenyl]-1-[(3R,4S)-4-hydroxyoxolan-3-yl]pyrazole-4-carboxylate;ethyl 5-[2-fluoro-4-(2-methoxy-3,5-dimethyl-4-pyridinyl)phenyl]-1-[(3R,4S)-4-methoxyoxolan-3-yl]pyrazole-4-carboxylate;5-[2-fluoro-4-(2-methoxy-3,5-dimethyl-4-pyridinyl)phenyl]-1-[(3R,4S)-4-methoxyoxolan-3-yl]pyrazole-4-carboxamide.

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

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-3,5-dimethyl-4-pyridinyl)phenyl]-1-[(3R,4S)-4-hydroxyoxolan-3-yl]pyrazole-4-carboxylate;ethyl 5-[2-fluoro-4-(2-methoxy-3,5-dimethyl-4-pyridinyl)phenyl]-1-[(3R,4S)-4-methoxyoxolan-3-yl]pyrazole-4-carboxylate;5-[2-fluoro-4-(2-methoxy-3,5-dimethyl-4-pyridinyl)phenyl]-1-[(3R,4S)-4-methoxyoxolan-3-yl]pyrazole-4-carboxamide is CCOC(=O)CC(=O)c1ccc(Br)cc1F.CCOC(=O)c1cnn([C@@H]2COC[C@H]2O)c1-c1ccc(-c2c(C)cnc(OC)c2C)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)cnc(OC)c2C)cc1F.COc1ncc(C)c(-c2ccc(-c3c(C(N)=O)cnn3[C@@H]3COC[C@H]3OC)c(F)c2)c1C.

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

The InChIKey is TURZSLKXKCQPQA-GCHIFNMGSA-N. The full InChI is InChI=1S/C25H28FN3O5.C24H26FN3O5.C23H25FN4O4.C16H16BrFN2O4.C11H10BrFO3/c1-6-34-25(30)18-11-28-29(20-12-33-13-21(20)31-4)23(18)17-8-7-16(9-19(17)26)22-14(2)10-27-24(32-5)15(22)3;1-5-33-24(30)17-10-27-28(19-11-32-12-20(19)29)22(17)16-7-6-15(8-18(16)25)21-13(2)9-26-23(31-4)14(21)3;1-12-8-26-23(31-4)13(2)20(12)14-5-6-15(17(24)7-14)21-16(22(25)29)9-27-28(21)18-10-32-11-19(18)30-3;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;5-9,18-19H,10-11H2,1-4H3,(H2,25,29);3-6,13-14,21H,2,7-8H2,1H3;3-5H,2,6H2,1H3/t20-,21-;19-,20-;18-,19-;13-,14-;/m1111./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-3,5-dimethyl-4-pyridinyl)phenyl]-1-[(3R,4S)-4-hydroxyoxolan-3-yl]pyrazole-4-carboxylate;ethyl 5-[2-fluoro-4-(2-methoxy-3,5-dimethyl-4-pyridinyl)phenyl]-1-[(3R,4S)-4-methoxyoxolan-3-yl]pyrazole-4-carboxylate;5-[2-fluoro-4-(2-methoxy-3,5-dimethyl-4-pyridinyl)phenyl]-1-[(3R,4S)-4-methoxyoxolan-3-yl]pyrazole-4-carboxamide?

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-3,5-dimethyl-4-pyridinyl)phenyl]-1-[(3R,4S)-4-hydroxyoxolan-3-yl]pyrazole-4-carboxylate;ethyl 5-[2-fluoro-4-(2-methoxy-3,5-dimethyl-4-pyridinyl)phenyl]-1-[(3R,4S)-4-methoxyoxolan-3-yl]pyrazole-4-carboxylate;5-[2-fluoro-4-(2-methoxy-3,5-dimethyl-4-pyridinyl)phenyl]-1-[(3R,4S)-4-methoxyoxolan-3-yl]pyrazole-4-carboxamide has a molecular weight of 2053.79 g/mol, XLogP of 15.97, 27 rotatable bonds, 3 hydrogen bond donors, and 32 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-3,5-dimethyl-4-pyridinyl)phenyl]-1-[(3R,4S)-4-hydroxyoxolan-3-yl]pyrazole-4-carboxylate;ethyl 5-[2-fluoro-4-(2-methoxy-3,5-dimethyl-4-pyridinyl)phenyl]-1-[(3R,4S)-4-methoxyoxolan-3-yl]pyrazole-4-carboxylate;5-[2-fluoro-4-(2-methoxy-3,5-dimethyl-4-pyridinyl)phenyl]-1-[(3R,4S)-4-methoxyoxolan-3-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 160991636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).