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

C42H39BrN10O8 — CID 158686871

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

ethyl 1-(3-bromophenyl)pyrazolo[3,4-d]pyrimidine-3-carboxylate;ethyl 1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrazolo[3,4-d]pyrimidine-3-carboxylate;(3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one (PubChem CID 158686871) has the molecular formula C42H39BrN10O8 and a molecular weight of 891.74 g/mol. Its IUPAC name is ethyl 1-(3-bromophenyl)pyrazolo[3,4-d]pyrimidine-3-carboxylate;ethyl 1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrazolo[3,4-d]pyrimidine-3-carboxylate;(3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one.

Molecular Properties

• Compound Name: ethyl 1-(3-bromophenyl)pyrazolo[3,4-d]pyrimidine-3-carboxylate;ethyl 1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrazolo[3,4-d]pyrimidine-3-carboxylate;(3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one
• PubChem CID: 158686871
• Molecular Formula: C42H39BrN10O8
• Molecular Weight: 891.74 g/mol
• Exact Mass: 890.21
• IUPAC Name: ethyl 1-(3-bromophenyl)pyrazolo[3,4-d]pyrimidine-3-carboxylate;ethyl 1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]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)c2ncncc12.CCOC(=O)c1nn(-c2cccc(C#C[C@]3(O)CCN(C)C3=O)c2)c2ncncc12
• InChI: InChI=1S/C21H19N5O4.C14H11BrN4O2.C7H9NO2/c1-3-30-19(27)17-16-12-22-13-23-18(16)26(24-17)15-6-4-5-14(11-15)7-8-21(29)9-10-25(2)20(21)28;1-2-21-14(20)12-11-7-16-8-17-13(11)19(18-12)10-5-3-4-9(15)6-10;1-3-7(10)4-5-8(2)6(7)9/h4-6,11-13,29H,3,9-10H2,1-2H3;3-8H,2H2,1H3;1,10H,4-5H2,2H3/t21-;;7-/m0.0/s1
• InChIKey: IFVVHFHKHTUBLM-DLDSSKJQSA-N
• XLogP: 2.90
• TPSA: 220.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 6
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	891.74
LogP ≤ 5	2.90
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)pyrazolo[3,4-d]pyrimidine-3-carboxylate;ethyl 1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrazolo[3,4-d]pyrimidine-3-carboxylate;(3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one?

The IUPAC name of ethyl 1-(3-bromophenyl)pyrazolo[3,4-d]pyrimidine-3-carboxylate;ethyl 1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrazolo[3,4-d]pyrimidine-3-carboxylate;(3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one (CID 158686871) is ethyl 1-(3-bromophenyl)pyrazolo[3,4-d]pyrimidine-3-carboxylate;ethyl 1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]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)pyrazolo[3,4-d]pyrimidine-3-carboxylate;ethyl 1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrazolo[3,4-d]pyrimidine-3-carboxylate;(3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one?

The canonical SMILES for ethyl 1-(3-bromophenyl)pyrazolo[3,4-d]pyrimidine-3-carboxylate;ethyl 1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]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)c2ncncc12.CCOC(=O)c1nn(-c2cccc(C#C[C@]3(O)CCN(C)C3=O)c2)c2ncncc12.

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

The InChIKey is IFVVHFHKHTUBLM-DLDSSKJQSA-N. The full InChI is InChI=1S/C21H19N5O4.C14H11BrN4O2.C7H9NO2/c1-3-30-19(27)17-16-12-22-13-23-18(16)26(24-17)15-6-4-5-14(11-15)7-8-21(29)9-10-25(2)20(21)28;1-2-21-14(20)12-11-7-16-8-17-13(11)19(18-12)10-5-3-4-9(15)6-10;1-3-7(10)4-5-8(2)6(7)9/h4-6,11-13,29H,3,9-10H2,1-2H3;3-8H,2H2,1H3;1,10H,4-5H2,2H3/t21-;;7-/m0.0/s1.

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

ethyl 1-(3-bromophenyl)pyrazolo[3,4-d]pyrimidine-3-carboxylate;ethyl 1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrazolo[3,4-d]pyrimidine-3-carboxylate;(3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one has a molecular weight of 891.74 g/mol, XLogP of 2.90, 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)pyrazolo[3,4-d]pyrimidine-3-carboxylate;ethyl 1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrazolo[3,4-d]pyrimidine-3-carboxylate;(3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one is sourced from PubChem (CID 158686871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).