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

C44H47BrN6O10 — CID 159293073

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

ethyl 1-(3-bromophenyl)-5,6-dihydro-4H-pyrano[3,2-d]pyrazole-3-carboxylate;ethyl 1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5,6-dihydro-4H-pyrano[3,2-d]pyrazole-3-carboxylate;(3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one (PubChem CID 159293073) has the molecular formula C44H47BrN6O10 and a molecular weight of 899.80 g/mol. Its IUPAC name is ethyl 1-(3-bromophenyl)-5,6-dihydro-4H-pyrano[3,2-d]pyrazole-3-carboxylate;ethyl 1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5,6-dihydro-4H-pyrano[3,2-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-pyrano[3,2-d]pyrazole-3-carboxylate;ethyl 1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5,6-dihydro-4H-pyrano[3,2-d]pyrazole-3-carboxylate;(3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one
• PubChem CID: 159293073
• Molecular Formula: C44H47BrN6O10
• Molecular Weight: 899.80 g/mol
• Exact Mass: 898.25
• IUPAC Name: ethyl 1-(3-bromophenyl)-5,6-dihydro-4H-pyrano[3,2-d]pyrazole-3-carboxylate;ethyl 1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5,6-dihydro-4H-pyrano[3,2-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)c2c1CCCO2.CCOC(=O)c1nn(-c2cccc(C#C[C@]3(O)CCN(C)C3=O)c2)c2c1CCCO2
• InChI: InChI=1S/C22H23N3O5.C15H15BrN2O3.C7H9NO2/c1-3-29-20(26)18-17-8-5-13-30-19(17)25(23-18)16-7-4-6-15(14-16)9-10-22(28)11-12-24(2)21(22)27;1-2-20-15(19)13-12-7-4-8-21-14(12)18(17-13)11-6-3-5-10(16)9-11;1-3-7(10)4-5-8(2)6(7)9/h4,6-7,14,28H,3,5,8,11-13H2,1-2H3;3,5-6,9H,2,4,7-8H2,1H3;1,10H,4-5H2,2H3/t22-;;7-/m0.0/s1
• InChIKey: LAJGLTGPXZDGMJ-CVMJYUMTSA-N
• XLogP: 3.67
• TPSA: 187.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 6
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	899.80
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

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-pyrano[3,2-d]pyrazole-3-carboxylate;ethyl 1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5,6-dihydro-4H-pyrano[3,2-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-pyrano[3,2-d]pyrazole-3-carboxylate;ethyl 1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5,6-dihydro-4H-pyrano[3,2-d]pyrazole-3-carboxylate;(3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one (CID 159293073) is ethyl 1-(3-bromophenyl)-5,6-dihydro-4H-pyrano[3,2-d]pyrazole-3-carboxylate;ethyl 1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5,6-dihydro-4H-pyrano[3,2-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-pyrano[3,2-d]pyrazole-3-carboxylate;ethyl 1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5,6-dihydro-4H-pyrano[3,2-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-pyrano[3,2-d]pyrazole-3-carboxylate;ethyl 1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5,6-dihydro-4H-pyrano[3,2-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)c2c1CCCO2.CCOC(=O)c1nn(-c2cccc(C#C[C@]3(O)CCN(C)C3=O)c2)c2c1CCCO2.

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

The InChIKey is LAJGLTGPXZDGMJ-CVMJYUMTSA-N. The full InChI is InChI=1S/C22H23N3O5.C15H15BrN2O3.C7H9NO2/c1-3-29-20(26)18-17-8-5-13-30-19(17)25(23-18)16-7-4-6-15(14-16)9-10-22(28)11-12-24(2)21(22)27;1-2-20-15(19)13-12-7-4-8-21-14(12)18(17-13)11-6-3-5-10(16)9-11;1-3-7(10)4-5-8(2)6(7)9/h4,6-7,14,28H,3,5,8,11-13H2,1-2H3;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-pyrano[3,2-d]pyrazole-3-carboxylate;ethyl 1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5,6-dihydro-4H-pyrano[3,2-d]pyrazole-3-carboxylate;(3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one?

ethyl 1-(3-bromophenyl)-5,6-dihydro-4H-pyrano[3,2-d]pyrazole-3-carboxylate;ethyl 1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5,6-dihydro-4H-pyrano[3,2-d]pyrazole-3-carboxylate;(3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one has a molecular weight of 899.80 g/mol, XLogP of 3.67, 6 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-(3-bromophenyl)-5,6-dihydro-4H-pyrano[3,2-d]pyrazole-3-carboxylate;ethyl 1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5,6-dihydro-4H-pyrano[3,2-d]pyrazole-3-carboxylate;(3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one is sourced from PubChem (CID 159293073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).