ethyl 4-chloro-6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyridine-2-carboxylate;ethyl 6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-4-(2-methylpyrazol-3-yl)pyridine-2-carboxylate;(2-methylpyrazol-3-yl)boronic acid

C50H50BClN8O10 — CID 159902756

About ethyl 4-chloro-6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyridine-2-carboxylate;ethyl 6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-4-(2-methylpyrazol-3-yl)pyridine-2-carboxylate;(2-methylpyrazol-3-yl)boronic acid

ethyl 4-chloro-6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyridine-2-carboxylate;ethyl 6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-4-(2-methylpyrazol-3-yl)pyridine-2-carboxylate;(2-methylpyrazol-3-yl)boronic acid (PubChem CID 159902756) has the molecular formula C50H50BClN8O10 and a molecular weight of 969.26 g/mol. Its IUPAC name is ethyl 4-chloro-6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyridine-2-carboxylate;ethyl 6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-4-(2-methylpyrazol-3-yl)pyridine-2-carboxylate;(2-methylpyrazol-3-yl)boronic acid.

Molecular Properties

• Compound Name: ethyl 4-chloro-6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyridine-2-carboxylate;ethyl 6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-4-(2-methylpyrazol-3-yl)pyridine-2-carboxylate;(2-methylpyrazol-3-yl)boronic acid
• PubChem CID: 159902756
• Molecular Formula: C50H50BClN8O10
• Molecular Weight: 969.26 g/mol
• Exact Mass: 968.34
• IUPAC Name: ethyl 4-chloro-6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyridine-2-carboxylate;ethyl 6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-4-(2-methylpyrazol-3-yl)pyridine-2-carboxylate;(2-methylpyrazol-3-yl)boronic acid
• SMILES: CCOC(=O)c1cc(-c2ccnn2C)cc(-c2cccc(C#C[C@]3(O)CCN(C)C3=O)c2)n1.CCOC(=O)c1cc(Cl)cc(-c2cccc(C#C[C@]3(O)CCN(C)C3=O)c2)n1.Cn1nccc1B(O)O
• InChI: InChI=1S/C25H24N4O4.C21H19ClN2O4.C4H7BN2O2/c1-4-33-23(30)21-16-19(22-9-12-26-29(22)3)15-20(27-21)18-7-5-6-17(14-18)8-10-25(32)11-13-28(2)24(25)31;1-3-28-19(25)18-13-16(22)12-17(23-18)15-6-4-5-14(11-15)7-8-21(27)9-10-24(2)20(21)26;1-7-4(5(8)9)2-3-6-7/h5-7,9,12,14-16,32H,4,11,13H2,1-3H3;4-6,11-13,27H,3,9-10H2,1-2H3;2-3,8-9H,1H3/t25-;21-;/m00./s1
• InChIKey: NWECMRVIEUMDQE-UUABTEFISA-N
• XLogP: 2.89
• TPSA: 235.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 8
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	969.26
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 4-chloro-6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyridine-2-carboxylate;ethyl 6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-4-(2-methylpyrazol-3-yl)pyridine-2-carboxylate;(2-methylpyrazol-3-yl)boronic acid?

The IUPAC name of ethyl 4-chloro-6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyridine-2-carboxylate;ethyl 6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-4-(2-methylpyrazol-3-yl)pyridine-2-carboxylate;(2-methylpyrazol-3-yl)boronic acid (CID 159902756) is ethyl 4-chloro-6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyridine-2-carboxylate;ethyl 6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-4-(2-methylpyrazol-3-yl)pyridine-2-carboxylate;(2-methylpyrazol-3-yl)boronic acid.

What is the SMILES notation for ethyl 4-chloro-6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyridine-2-carboxylate;ethyl 6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-4-(2-methylpyrazol-3-yl)pyridine-2-carboxylate;(2-methylpyrazol-3-yl)boronic acid?

The canonical SMILES for ethyl 4-chloro-6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyridine-2-carboxylate;ethyl 6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-4-(2-methylpyrazol-3-yl)pyridine-2-carboxylate;(2-methylpyrazol-3-yl)boronic acid is CCOC(=O)c1cc(-c2ccnn2C)cc(-c2cccc(C#C[C@]3(O)CCN(C)C3=O)c2)n1.CCOC(=O)c1cc(Cl)cc(-c2cccc(C#C[C@]3(O)CCN(C)C3=O)c2)n1.Cn1nccc1B(O)O.

What is the InChIKey of ethyl 4-chloro-6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyridine-2-carboxylate;ethyl 6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-4-(2-methylpyrazol-3-yl)pyridine-2-carboxylate;(2-methylpyrazol-3-yl)boronic acid?

The InChIKey is NWECMRVIEUMDQE-UUABTEFISA-N. The full InChI is InChI=1S/C25H24N4O4.C21H19ClN2O4.C4H7BN2O2/c1-4-33-23(30)21-16-19(22-9-12-26-29(22)3)15-20(27-21)18-7-5-6-17(14-18)8-10-25(32)11-13-28(2)24(25)31;1-3-28-19(25)18-13-16(22)12-17(23-18)15-6-4-5-14(11-15)7-8-21(27)9-10-24(2)20(21)26;1-7-4(5(8)9)2-3-6-7/h5-7,9,12,14-16,32H,4,11,13H2,1-3H3;4-6,11-13,27H,3,9-10H2,1-2H3;2-3,8-9H,1H3/t25-;21-;/m00./s1.

What are the key properties of ethyl 4-chloro-6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyridine-2-carboxylate;ethyl 6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-4-(2-methylpyrazol-3-yl)pyridine-2-carboxylate;(2-methylpyrazol-3-yl)boronic acid?

ethyl 4-chloro-6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyridine-2-carboxylate;ethyl 6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-4-(2-methylpyrazol-3-yl)pyridine-2-carboxylate;(2-methylpyrazol-3-yl)boronic acid has a molecular weight of 969.26 g/mol, XLogP of 2.89, 8 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-chloro-6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyridine-2-carboxylate;ethyl 6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-4-(2-methylpyrazol-3-yl)pyridine-2-carboxylate;(2-methylpyrazol-3-yl)boronic acid is sourced from PubChem (CID 159902756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).