1-(3-bromophenyl)-N-[4-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]amino]phenyl]-5-oxopyrrolidine-3-carboxamide

C26H24BrN7O2 — CID 122292548

About 1-(3-bromophenyl)-N-[4-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]amino]phenyl]-5-oxopyrrolidine-3-carboxamide

1-(3-bromophenyl)-N-[4-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]amino]phenyl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 122292548) has the molecular formula C26H24BrN7O2 and a molecular weight of 546.43 g/mol. Its IUPAC name is 1-(3-bromophenyl)-N-[4-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]amino]phenyl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: 1-(3-bromophenyl)-N-[4-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]amino]phenyl]-5-oxopyrrolidine-3-carboxamide
• PubChem CID: 122292548
• Molecular Formula: C26H24BrN7O2
• Molecular Weight: 546.43 g/mol
• Exact Mass: 545.12
• IUPAC Name: 1-(3-bromophenyl)-N-[4-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]amino]phenyl]-5-oxopyrrolidine-3-carboxamide
• SMILES: Cc1cc(C)n(-c2ccc(Nc3ccc(NC(=O)C4CC(=O)N(c5cccc(Br)c5)C4)cc3)nn2)n1
• InChI: InChI=1S/C26H24BrN7O2/c1-16-12-17(2)34(32-16)24-11-10-23(30-31-24)28-20-6-8-21(9-7-20)29-26(36)18-13-25(35)33(15-18)22-5-3-4-19(27)14-22/h3-12,14,18H,13,15H2,1-2H3,(H,28,30)(H,29,36)
• InChIKey: CXRMXMJUGACNRV-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 105.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.43
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-N-[4-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]amino]phenyl]-5-oxopyrrolidine-3-carboxamide?

The IUPAC name of 1-(3-bromophenyl)-N-[4-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]amino]phenyl]-5-oxopyrrolidine-3-carboxamide (CID 122292548) is 1-(3-bromophenyl)-N-[4-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]amino]phenyl]-5-oxopyrrolidine-3-carboxamide.

What is the SMILES notation for 1-(3-bromophenyl)-N-[4-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]amino]phenyl]-5-oxopyrrolidine-3-carboxamide?

The canonical SMILES for 1-(3-bromophenyl)-N-[4-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]amino]phenyl]-5-oxopyrrolidine-3-carboxamide is Cc1cc(C)n(-c2ccc(Nc3ccc(NC(=O)C4CC(=O)N(c5cccc(Br)c5)C4)cc3)nn2)n1.

What is the InChIKey of 1-(3-bromophenyl)-N-[4-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]amino]phenyl]-5-oxopyrrolidine-3-carboxamide?

The InChIKey is CXRMXMJUGACNRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24BrN7O2/c1-16-12-17(2)34(32-16)24-11-10-23(30-31-24)28-20-6-8-21(9-7-20)29-26(36)18-13-25(35)33(15-18)22-5-3-4-19(27)14-22/h3-12,14,18H,13,15H2,1-2H3,(H,28,30)(H,29,36).

What are the key properties of 1-(3-bromophenyl)-N-[4-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]amino]phenyl]-5-oxopyrrolidine-3-carboxamide?

1-(3-bromophenyl)-N-[4-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]amino]phenyl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 546.43 g/mol, XLogP of 4.78, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-bromophenyl)-N-[4-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]amino]phenyl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 122292548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).