1-(3-bromophenyl)-5-methoxypyrazolo[3,4-c]pyridazine-3-carboxamide;(3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one;1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-methoxypyrazolo[3,4-c]pyridazine-3-carboxamide

C40H37BrN12O8 — CID 157342421

About 1-(3-bromophenyl)-5-methoxypyrazolo[3,4-c]pyridazine-3-carboxamide;(3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one;1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-methoxypyrazolo[3,4-c]pyridazine-3-carboxamide

1-(3-bromophenyl)-5-methoxypyrazolo[3,4-c]pyridazine-3-carboxamide;(3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one;1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-methoxypyrazolo[3,4-c]pyridazine-3-carboxamide (PubChem CID 157342421) has the molecular formula C40H37BrN12O8 and a molecular weight of 893.72 g/mol. Its IUPAC name is 1-(3-bromophenyl)-5-methoxypyrazolo[3,4-c]pyridazine-3-carboxamide;(3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one;1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-methoxypyrazolo[3,4-c]pyridazine-3-carboxamide.

Molecular Properties

• Compound Name: 1-(3-bromophenyl)-5-methoxypyrazolo[3,4-c]pyridazine-3-carboxamide;(3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one;1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-methoxypyrazolo[3,4-c]pyridazine-3-carboxamide
• PubChem CID: 157342421
• Molecular Formula: C40H37BrN12O8
• Molecular Weight: 893.72 g/mol
• Exact Mass: 892.20
• IUPAC Name: 1-(3-bromophenyl)-5-methoxypyrazolo[3,4-c]pyridazine-3-carboxamide;(3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one;1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-methoxypyrazolo[3,4-c]pyridazine-3-carboxamide
• SMILES: C#C[C@]1(O)CCN(C)C1=O.COc1cc2c(C(N)=O)nn(-c3cccc(Br)c3)c2nn1.COc1cc2c(C(N)=O)nn(-c3cccc(C#C[C@]4(O)CCN(C)C4=O)c3)c2nn1
• InChI: InChI=1S/C20H18N6O4.C13H10BrN5O2.C7H9NO2/c1-25-9-8-20(29,19(25)28)7-6-12-4-3-5-13(10-12)26-18-14(16(24-26)17(21)27)11-15(30-2)22-23-18;1-21-10-6-9-11(12(15)20)18-19(13(9)17-16-10)8-4-2-3-7(14)5-8;1-3-7(10)4-5-8(2)6(7)9/h3-5,10-11,29H,8-9H2,1-2H3,(H2,21,27);2-6H,1H3,(H2,15,20);1,10H,4-5H2,2H3/t20-;;7-/m0.0/s1
• InChIKey: BGOASUJTRYEJKR-JLOGUVRSSA-N
• XLogP: 0.77
• TPSA: 272.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 6
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	893.72
LogP ≤ 5	0.77
H-Bond Donors ≤ 5	4
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 1-(3-bromophenyl)-5-methoxypyrazolo[3,4-c]pyridazine-3-carboxamide;(3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one;1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-methoxypyrazolo[3,4-c]pyridazine-3-carboxamide?

The IUPAC name of 1-(3-bromophenyl)-5-methoxypyrazolo[3,4-c]pyridazine-3-carboxamide;(3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one;1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-methoxypyrazolo[3,4-c]pyridazine-3-carboxamide (CID 157342421) is 1-(3-bromophenyl)-5-methoxypyrazolo[3,4-c]pyridazine-3-carboxamide;(3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one;1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-methoxypyrazolo[3,4-c]pyridazine-3-carboxamide.

What is the SMILES notation for 1-(3-bromophenyl)-5-methoxypyrazolo[3,4-c]pyridazine-3-carboxamide;(3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one;1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-methoxypyrazolo[3,4-c]pyridazine-3-carboxamide?

The canonical SMILES for 1-(3-bromophenyl)-5-methoxypyrazolo[3,4-c]pyridazine-3-carboxamide;(3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one;1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-methoxypyrazolo[3,4-c]pyridazine-3-carboxamide is C#C[C@]1(O)CCN(C)C1=O.COc1cc2c(C(N)=O)nn(-c3cccc(Br)c3)c2nn1.COc1cc2c(C(N)=O)nn(-c3cccc(C#C[C@]4(O)CCN(C)C4=O)c3)c2nn1.

What is the InChIKey of 1-(3-bromophenyl)-5-methoxypyrazolo[3,4-c]pyridazine-3-carboxamide;(3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one;1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-methoxypyrazolo[3,4-c]pyridazine-3-carboxamide?

The InChIKey is BGOASUJTRYEJKR-JLOGUVRSSA-N. The full InChI is InChI=1S/C20H18N6O4.C13H10BrN5O2.C7H9NO2/c1-25-9-8-20(29,19(25)28)7-6-12-4-3-5-13(10-12)26-18-14(16(24-26)17(21)27)11-15(30-2)22-23-18;1-21-10-6-9-11(12(15)20)18-19(13(9)17-16-10)8-4-2-3-7(14)5-8;1-3-7(10)4-5-8(2)6(7)9/h3-5,10-11,29H,8-9H2,1-2H3,(H2,21,27);2-6H,1H3,(H2,15,20);1,10H,4-5H2,2H3/t20-;;7-/m0.0/s1.

What are the key properties of 1-(3-bromophenyl)-5-methoxypyrazolo[3,4-c]pyridazine-3-carboxamide;(3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one;1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-methoxypyrazolo[3,4-c]pyridazine-3-carboxamide?

1-(3-bromophenyl)-5-methoxypyrazolo[3,4-c]pyridazine-3-carboxamide;(3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one;1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-methoxypyrazolo[3,4-c]pyridazine-3-carboxamide has a molecular weight of 893.72 g/mol, XLogP of 0.77, 6 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-bromophenyl)-5-methoxypyrazolo[3,4-c]pyridazine-3-carboxamide;(3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one;1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-methoxypyrazolo[3,4-c]pyridazine-3-carboxamide is sourced from PubChem (CID 157342421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).