ethyl 5-acetyl-1-(3-bromophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate;ethyl 5-acetyl-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate;(3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one;methane

C49H57BrN8O10 — CID 158612939

About ethyl 5-acetyl-1-(3-bromophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate;ethyl 5-acetyl-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate;(3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one;methane

ethyl 5-acetyl-1-(3-bromophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate;ethyl 5-acetyl-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate;(3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one;methane (PubChem CID 158612939) has the molecular formula C49H57BrN8O10 and a molecular weight of 997.94 g/mol. Its IUPAC name is ethyl 5-acetyl-1-(3-bromophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate;ethyl 5-acetyl-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate;(3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one;methane.

Molecular Properties

• Compound Name: ethyl 5-acetyl-1-(3-bromophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate;ethyl 5-acetyl-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate;(3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one;methane
• PubChem CID: 158612939
• Molecular Formula: C49H57BrN8O10
• Molecular Weight: 997.94 g/mol
• Exact Mass: 996.34
• IUPAC Name: ethyl 5-acetyl-1-(3-bromophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate;ethyl 5-acetyl-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate;(3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one;methane
• SMILES: C.C#C[C@]1(O)CCN(C)C1=O.CCOC(=O)c1nn(-c2cccc(Br)c2)c2c1CN(C(C)=O)CC2.CCOC(=O)c1nn(-c2cccc(C#C[C@]3(O)CCN(C)C3=O)c2)c2c1CN(C(C)=O)CC2
• InChI: InChI=1S/C24H26N4O5.C17H18BrN3O3.C7H9NO2.CH4/c1-4-33-22(30)21-19-15-27(16(2)29)12-9-20(19)28(25-21)18-7-5-6-17(14-18)8-10-24(32)11-13-26(3)23(24)31;1-3-24-17(23)16-14-10-20(11(2)22)8-7-15(14)21(19-16)13-6-4-5-12(18)9-13;1-3-7(10)4-5-8(2)6(7)9;/h5-7,14,32H,4,9,11-13,15H2,1-3H3;4-6,9H,3,7-8,10H2,1-2H3;1,10H,4-5H2,2H3;1H4/t24-;;7-;/m0.0./s1
• InChIKey: HXBCAAFLUGGDBR-HZDWKOMDSA-N
• XLogP: 3.46
• TPSA: 209.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 6
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	997.94
LogP ≤ 5	3.46
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 5-acetyl-1-(3-bromophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate;ethyl 5-acetyl-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate;(3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one;methane?

The IUPAC name of ethyl 5-acetyl-1-(3-bromophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate;ethyl 5-acetyl-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate;(3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one;methane (CID 158612939) is ethyl 5-acetyl-1-(3-bromophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate;ethyl 5-acetyl-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate;(3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one;methane.

What is the SMILES notation for ethyl 5-acetyl-1-(3-bromophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate;ethyl 5-acetyl-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate;(3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one;methane?

The canonical SMILES for ethyl 5-acetyl-1-(3-bromophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate;ethyl 5-acetyl-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate;(3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one;methane is C.C#C[C@]1(O)CCN(C)C1=O.CCOC(=O)c1nn(-c2cccc(Br)c2)c2c1CN(C(C)=O)CC2.CCOC(=O)c1nn(-c2cccc(C#C[C@]3(O)CCN(C)C3=O)c2)c2c1CN(C(C)=O)CC2.

What is the InChIKey of ethyl 5-acetyl-1-(3-bromophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate;ethyl 5-acetyl-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate;(3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one;methane?

The InChIKey is HXBCAAFLUGGDBR-HZDWKOMDSA-N. The full InChI is InChI=1S/C24H26N4O5.C17H18BrN3O3.C7H9NO2.CH4/c1-4-33-22(30)21-19-15-27(16(2)29)12-9-20(19)28(25-21)18-7-5-6-17(14-18)8-10-24(32)11-13-26(3)23(24)31;1-3-24-17(23)16-14-10-20(11(2)22)8-7-15(14)21(19-16)13-6-4-5-12(18)9-13;1-3-7(10)4-5-8(2)6(7)9;/h5-7,14,32H,4,9,11-13,15H2,1-3H3;4-6,9H,3,7-8,10H2,1-2H3;1,10H,4-5H2,2H3;1H4/t24-;;7-;/m0.0./s1.

What are the key properties of ethyl 5-acetyl-1-(3-bromophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate;ethyl 5-acetyl-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate;(3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one;methane?

ethyl 5-acetyl-1-(3-bromophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate;ethyl 5-acetyl-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate;(3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one;methane has a molecular weight of 997.94 g/mol, XLogP of 3.46, 6 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-acetyl-1-(3-bromophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate;ethyl 5-acetyl-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate;(3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one;methane is sourced from PubChem (CID 158612939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).