potassium;ethyl 2-chloro-6-(1-methylpyrazol-3-yl)pyrimidine-4-carboxylate;ethyl 2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(1-methylpyrazol-3-yl)pyrimidine-4-carboxylate;(3R)-3-hydroxy-1-methyl-3-(2-phenylethynyl)pyrrolidin-2-one;trifluoroborane

C48H46BClF3KN10O8 — CID 158810092

About potassium;ethyl 2-chloro-6-(1-methylpyrazol-3-yl)pyrimidine-4-carboxylate;ethyl 2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(1-methylpyrazol-3-yl)pyrimidine-4-carboxylate;(3R)-3-hydroxy-1-methyl-3-(2-phenylethynyl)pyrrolidin-2-one;trifluoroborane

potassium;ethyl 2-chloro-6-(1-methylpyrazol-3-yl)pyrimidine-4-carboxylate;ethyl 2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(1-methylpyrazol-3-yl)pyrimidine-4-carboxylate;(3R)-3-hydroxy-1-methyl-3-(2-phenylethynyl)pyrrolidin-2-one;trifluoroborane (PubChem CID 158810092) has the molecular formula C48H46BClF3KN10O8 and a molecular weight of 1033.31 g/mol. Its IUPAC name is potassium;ethyl 2-chloro-6-(1-methylpyrazol-3-yl)pyrimidine-4-carboxylate;ethyl 2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(1-methylpyrazol-3-yl)pyrimidine-4-carboxylate;(3R)-3-hydroxy-1-methyl-3-(2-phenylethynyl)pyrrolidin-2-one;trifluoroborane.

Molecular Properties

• Compound Name: potassium;ethyl 2-chloro-6-(1-methylpyrazol-3-yl)pyrimidine-4-carboxylate;ethyl 2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(1-methylpyrazol-3-yl)pyrimidine-4-carboxylate;(3R)-3-hydroxy-1-methyl-3-(2-phenylethynyl)pyrrolidin-2-one;trifluoroborane
• PubChem CID: 158810092
• Molecular Formula: C48H46BClF3KN10O8
• Molecular Weight: 1033.31 g/mol
• Exact Mass: 1032.29
• IUPAC Name: potassium;ethyl 2-chloro-6-(1-methylpyrazol-3-yl)pyrimidine-4-carboxylate;ethyl 2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(1-methylpyrazol-3-yl)pyrimidine-4-carboxylate;(3R)-3-hydroxy-1-methyl-3-(2-phenylethynyl)pyrrolidin-2-one;trifluoroborane
• SMILES: CCOC(=O)c1cc(-c2ccn(C)n2)nc(-c2cccc(C#C[C@]3(O)CCN(C)C3=O)c2)n1.CCOC(=O)c1cc(-c2ccn(C)n2)nc(Cl)n1.CN1CC[C@@](O)(C#Cc2c[c-]ccc2)C1=O.FB(F)F.[K+]
• InChI: InChI=1S/C24H23N5O4.C13H12NO2.C11H11ClN4O2.BF3.K/c1-4-33-22(30)20-15-19(18-9-12-29(3)27-18)25-21(26-20)17-7-5-6-16(14-17)8-10-24(32)11-13-28(2)23(24)31;1-14-10-9-13(16,12(14)15)8-7-11-5-3-2-4-6-11;1-3-18-10(17)9-6-8(13-11(12)14-9)7-4-5-16(2)15-7;2-1(3)4;/h5-7,9,12,14-15,32H,4,11,13H2,1-3H3;2-3,5-6,16H,9-10H2,1H3;4-6H,3H2,1-2H3;;/q;-1;;;+1/t24-;13-;;;/m00.../s1
• InChIKey: BSXWJSDKIHTXGI-LHKGZOOPSA-N
• XLogP: 1.69
• TPSA: 220.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 7
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1033.31
LogP ≤ 5	1.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of potassium;ethyl 2-chloro-6-(1-methylpyrazol-3-yl)pyrimidine-4-carboxylate;ethyl 2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(1-methylpyrazol-3-yl)pyrimidine-4-carboxylate;(3R)-3-hydroxy-1-methyl-3-(2-phenylethynyl)pyrrolidin-2-one;trifluoroborane?

The IUPAC name of potassium;ethyl 2-chloro-6-(1-methylpyrazol-3-yl)pyrimidine-4-carboxylate;ethyl 2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(1-methylpyrazol-3-yl)pyrimidine-4-carboxylate;(3R)-3-hydroxy-1-methyl-3-(2-phenylethynyl)pyrrolidin-2-one;trifluoroborane (CID 158810092) is potassium;ethyl 2-chloro-6-(1-methylpyrazol-3-yl)pyrimidine-4-carboxylate;ethyl 2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(1-methylpyrazol-3-yl)pyrimidine-4-carboxylate;(3R)-3-hydroxy-1-methyl-3-(2-phenylethynyl)pyrrolidin-2-one;trifluoroborane.

What is the SMILES notation for potassium;ethyl 2-chloro-6-(1-methylpyrazol-3-yl)pyrimidine-4-carboxylate;ethyl 2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(1-methylpyrazol-3-yl)pyrimidine-4-carboxylate;(3R)-3-hydroxy-1-methyl-3-(2-phenylethynyl)pyrrolidin-2-one;trifluoroborane?

The canonical SMILES for potassium;ethyl 2-chloro-6-(1-methylpyrazol-3-yl)pyrimidine-4-carboxylate;ethyl 2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(1-methylpyrazol-3-yl)pyrimidine-4-carboxylate;(3R)-3-hydroxy-1-methyl-3-(2-phenylethynyl)pyrrolidin-2-one;trifluoroborane is CCOC(=O)c1cc(-c2ccn(C)n2)nc(-c2cccc(C#C[C@]3(O)CCN(C)C3=O)c2)n1.CCOC(=O)c1cc(-c2ccn(C)n2)nc(Cl)n1.CN1CC[C@@](O)(C#Cc2c[c-]ccc2)C1=O.FB(F)F.[K+].

What is the InChIKey of potassium;ethyl 2-chloro-6-(1-methylpyrazol-3-yl)pyrimidine-4-carboxylate;ethyl 2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(1-methylpyrazol-3-yl)pyrimidine-4-carboxylate;(3R)-3-hydroxy-1-methyl-3-(2-phenylethynyl)pyrrolidin-2-one;trifluoroborane?

The InChIKey is BSXWJSDKIHTXGI-LHKGZOOPSA-N. The full InChI is InChI=1S/C24H23N5O4.C13H12NO2.C11H11ClN4O2.BF3.K/c1-4-33-22(30)20-15-19(18-9-12-29(3)27-18)25-21(26-20)17-7-5-6-16(14-17)8-10-24(32)11-13-28(2)23(24)31;1-14-10-9-13(16,12(14)15)8-7-11-5-3-2-4-6-11;1-3-18-10(17)9-6-8(13-11(12)14-9)7-4-5-16(2)15-7;2-1(3)4;/h5-7,9,12,14-15,32H,4,11,13H2,1-3H3;2-3,5-6,16H,9-10H2,1H3;4-6H,3H2,1-2H3;;/q;-1;;;+1/t24-;13-;;;/m00.../s1.

What are the key properties of potassium;ethyl 2-chloro-6-(1-methylpyrazol-3-yl)pyrimidine-4-carboxylate;ethyl 2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(1-methylpyrazol-3-yl)pyrimidine-4-carboxylate;(3R)-3-hydroxy-1-methyl-3-(2-phenylethynyl)pyrrolidin-2-one;trifluoroborane?

potassium;ethyl 2-chloro-6-(1-methylpyrazol-3-yl)pyrimidine-4-carboxylate;ethyl 2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(1-methylpyrazol-3-yl)pyrimidine-4-carboxylate;(3R)-3-hydroxy-1-methyl-3-(2-phenylethynyl)pyrrolidin-2-one;trifluoroborane has a molecular weight of 1033.31 g/mol, XLogP of 1.69, 7 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for potassium;ethyl 2-chloro-6-(1-methylpyrazol-3-yl)pyrimidine-4-carboxylate;ethyl 2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(1-methylpyrazol-3-yl)pyrimidine-4-carboxylate;(3R)-3-hydroxy-1-methyl-3-(2-phenylethynyl)pyrrolidin-2-one;trifluoroborane is sourced from PubChem (CID 158810092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).