ethyl 1-(3-bromophenyl)-6-(trifluoromethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylate;ethyl 1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(trifluoromethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylate;(3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one

C44H37BrF6N10O8 — CID 161346388

About ethyl 1-(3-bromophenyl)-6-(trifluoromethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylate;ethyl 1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(trifluoromethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylate;(3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one

ethyl 1-(3-bromophenyl)-6-(trifluoromethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylate;ethyl 1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(trifluoromethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylate;(3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one (PubChem CID 161346388) has the molecular formula C44H37BrF6N10O8 and a molecular weight of 1027.73 g/mol. Its IUPAC name is ethyl 1-(3-bromophenyl)-6-(trifluoromethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylate;ethyl 1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(trifluoromethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylate;(3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one.

Molecular Properties

• Compound Name: ethyl 1-(3-bromophenyl)-6-(trifluoromethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylate;ethyl 1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(trifluoromethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylate;(3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one
• PubChem CID: 161346388
• Molecular Formula: C44H37BrF6N10O8
• Molecular Weight: 1027.73 g/mol
• Exact Mass: 1026.19
• IUPAC Name: ethyl 1-(3-bromophenyl)-6-(trifluoromethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylate;ethyl 1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(trifluoromethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylate;(3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one
• SMILES: C#C[C@]1(O)CCN(C)C1=O.CCOC(=O)c1nn(-c2cccc(Br)c2)c2nc(C(F)(F)F)ncc12.CCOC(=O)c1nn(-c2cccc(C#C[C@]3(O)CCN(C)C3=O)c2)c2nc(C(F)(F)F)ncc12
• InChI: InChI=1S/C22H18F3N5O4.C15H10BrF3N4O2.C7H9NO2/c1-3-34-18(31)16-15-12-26-19(22(23,24)25)27-17(15)30(28-16)14-6-4-5-13(11-14)7-8-21(33)9-10-29(2)20(21)32;1-2-25-13(24)11-10-7-20-14(15(17,18)19)21-12(10)23(22-11)9-5-3-4-8(16)6-9;1-3-7(10)4-5-8(2)6(7)9/h4-6,11-12,33H,3,9-10H2,1-2H3;3-7H,2H2,1H3;1,10H,4-5H2,2H3/t21-;;7-/m0.0/s1
• InChIKey: VNISDWLLWDBJSB-DLDSSKJQSA-N
• XLogP: 4.94
• TPSA: 220.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 6
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1027.73
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3-bromophenyl)-6-(trifluoromethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylate;ethyl 1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(trifluoromethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylate;(3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one?

The IUPAC name of ethyl 1-(3-bromophenyl)-6-(trifluoromethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylate;ethyl 1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(trifluoromethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylate;(3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one (CID 161346388) is ethyl 1-(3-bromophenyl)-6-(trifluoromethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylate;ethyl 1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(trifluoromethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylate;(3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one.

What is the SMILES notation for ethyl 1-(3-bromophenyl)-6-(trifluoromethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylate;ethyl 1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(trifluoromethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylate;(3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one?

The canonical SMILES for ethyl 1-(3-bromophenyl)-6-(trifluoromethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylate;ethyl 1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(trifluoromethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylate;(3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one is C#C[C@]1(O)CCN(C)C1=O.CCOC(=O)c1nn(-c2cccc(Br)c2)c2nc(C(F)(F)F)ncc12.CCOC(=O)c1nn(-c2cccc(C#C[C@]3(O)CCN(C)C3=O)c2)c2nc(C(F)(F)F)ncc12.

What is the InChIKey of ethyl 1-(3-bromophenyl)-6-(trifluoromethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylate;ethyl 1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(trifluoromethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylate;(3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one?

The InChIKey is VNISDWLLWDBJSB-DLDSSKJQSA-N. The full InChI is InChI=1S/C22H18F3N5O4.C15H10BrF3N4O2.C7H9NO2/c1-3-34-18(31)16-15-12-26-19(22(23,24)25)27-17(15)30(28-16)14-6-4-5-13(11-14)7-8-21(33)9-10-29(2)20(21)32;1-2-25-13(24)11-10-7-20-14(15(17,18)19)21-12(10)23(22-11)9-5-3-4-8(16)6-9;1-3-7(10)4-5-8(2)6(7)9/h4-6,11-12,33H,3,9-10H2,1-2H3;3-7H,2H2,1H3;1,10H,4-5H2,2H3/t21-;;7-/m0.0/s1.

What are the key properties of ethyl 1-(3-bromophenyl)-6-(trifluoromethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylate;ethyl 1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(trifluoromethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylate;(3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one?

ethyl 1-(3-bromophenyl)-6-(trifluoromethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylate;ethyl 1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(trifluoromethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylate;(3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one has a molecular weight of 1027.73 g/mol, XLogP of 4.94, 6 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-(3-bromophenyl)-6-(trifluoromethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylate;ethyl 1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(trifluoromethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylate;(3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one is sourced from PubChem (CID 161346388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).