ethyl 1-(3-bromophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate;ethyl 1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate;(3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one

C44H47BrN6O8 — CID 161096287

About ethyl 1-(3-bromophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate;ethyl 1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate;(3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one

ethyl 1-(3-bromophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate;ethyl 1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate;(3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one (PubChem CID 161096287) has the molecular formula C44H47BrN6O8 and a molecular weight of 867.80 g/mol. Its IUPAC name is ethyl 1-(3-bromophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate;ethyl 1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate;(3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one.

Molecular Properties

• Compound Name: ethyl 1-(3-bromophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate;ethyl 1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate;(3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one
• PubChem CID: 161096287
• Molecular Formula: C44H47BrN6O8
• Molecular Weight: 867.80 g/mol
• Exact Mass: 866.26
• IUPAC Name: ethyl 1-(3-bromophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate;ethyl 1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-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)c2c1CCC2.CCOC(=O)c1nn(-c2cccc(C#C[C@]3(O)CCN(C)C3=O)c2)c2c1CCC2
• InChI: InChI=1S/C22H23N3O4.C15H15BrN2O2.C7H9NO2/c1-3-29-20(26)19-17-8-5-9-18(17)25(23-19)16-7-4-6-15(14-16)10-11-22(28)12-13-24(2)21(22)27;1-2-20-15(19)14-12-7-4-8-13(12)18(17-14)11-6-3-5-10(16)9-11;1-3-7(10)4-5-8(2)6(7)9/h4,6-7,14,28H,3,5,8-9,12-13H2,1-2H3;3,5-6,9H,2,4,7-8H2,1H3;1,10H,4-5H2,2H3/t22-;;7-/m0.0/s1
• InChIKey: UHVKRBBPQDSPPF-CVMJYUMTSA-N
• XLogP: 4.00
• TPSA: 169.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	867.80
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate;ethyl 1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate;(3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one?

The IUPAC name of ethyl 1-(3-bromophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate;ethyl 1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate;(3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one (CID 161096287) is ethyl 1-(3-bromophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate;ethyl 1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate;(3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one.

What is the SMILES notation for ethyl 1-(3-bromophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate;ethyl 1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate;(3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one?

The canonical SMILES for ethyl 1-(3-bromophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate;ethyl 1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-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)c2c1CCC2.CCOC(=O)c1nn(-c2cccc(C#C[C@]3(O)CCN(C)C3=O)c2)c2c1CCC2.

What is the InChIKey of ethyl 1-(3-bromophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate;ethyl 1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate;(3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one?

The InChIKey is UHVKRBBPQDSPPF-CVMJYUMTSA-N. The full InChI is InChI=1S/C22H23N3O4.C15H15BrN2O2.C7H9NO2/c1-3-29-20(26)19-17-8-5-9-18(17)25(23-19)16-7-4-6-15(14-16)10-11-22(28)12-13-24(2)21(22)27;1-2-20-15(19)14-12-7-4-8-13(12)18(17-14)11-6-3-5-10(16)9-11;1-3-7(10)4-5-8(2)6(7)9/h4,6-7,14,28H,3,5,8-9,12-13H2,1-2H3;3,5-6,9H,2,4,7-8H2,1H3;1,10H,4-5H2,2H3/t22-;;7-/m0.0/s1.

What are the key properties of ethyl 1-(3-bromophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate;ethyl 1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate;(3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one?

ethyl 1-(3-bromophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate;ethyl 1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate;(3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one has a molecular weight of 867.80 g/mol, XLogP of 4.00, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-(3-bromophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate;ethyl 1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate;(3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one is sourced from PubChem (CID 161096287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).