1-(3,4-dimethylphenyl)-5-oxo-N-[2-[[6-(3,4,5-trimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]pyrrolidine-3-carboxamide

C25H31N7O2 — CID 122323757

About 1-(3,4-dimethylphenyl)-5-oxo-N-[2-[[6-(3,4,5-trimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]pyrrolidine-3-carboxamide

1-(3,4-dimethylphenyl)-5-oxo-N-[2-[[6-(3,4,5-trimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]pyrrolidine-3-carboxamide (PubChem CID 122323757) has the molecular formula C25H31N7O2 and a molecular weight of 461.57 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-5-oxo-N-[2-[[6-(3,4,5-trimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]pyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: 1-(3,4-dimethylphenyl)-5-oxo-N-[2-[[6-(3,4,5-trimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]pyrrolidine-3-carboxamide
• PubChem CID: 122323757
• Molecular Formula: C25H31N7O2
• Molecular Weight: 461.57 g/mol
• Exact Mass: 461.25
• IUPAC Name: 1-(3,4-dimethylphenyl)-5-oxo-N-[2-[[6-(3,4,5-trimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]pyrrolidine-3-carboxamide
• SMILES: Cc1ccc(N2CC(C(=O)NCCNc3ccc(-n4nc(C)c(C)c4C)nn3)CC2=O)cc1C
• InChI: InChI=1S/C25H31N7O2/c1-15-6-7-21(12-16(15)2)31-14-20(13-24(31)33)25(34)27-11-10-26-22-8-9-23(29-28-22)32-19(5)17(3)18(4)30-32/h6-9,12,20H,10-11,13-14H2,1-5H3,(H,26,28)(H,27,34)
• InChIKey: TZMCJBUSZFRZKG-UHFFFAOYSA-N
• XLogP: 2.79
• TPSA: 105.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.57
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-5-oxo-N-[2-[[6-(3,4,5-trimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]pyrrolidine-3-carboxamide?

The IUPAC name of 1-(3,4-dimethylphenyl)-5-oxo-N-[2-[[6-(3,4,5-trimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]pyrrolidine-3-carboxamide (CID 122323757) is 1-(3,4-dimethylphenyl)-5-oxo-N-[2-[[6-(3,4,5-trimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]pyrrolidine-3-carboxamide.

What is the SMILES notation for 1-(3,4-dimethylphenyl)-5-oxo-N-[2-[[6-(3,4,5-trimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]pyrrolidine-3-carboxamide?

The canonical SMILES for 1-(3,4-dimethylphenyl)-5-oxo-N-[2-[[6-(3,4,5-trimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]pyrrolidine-3-carboxamide is Cc1ccc(N2CC(C(=O)NCCNc3ccc(-n4nc(C)c(C)c4C)nn3)CC2=O)cc1C.

What is the InChIKey of 1-(3,4-dimethylphenyl)-5-oxo-N-[2-[[6-(3,4,5-trimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]pyrrolidine-3-carboxamide?

The InChIKey is TZMCJBUSZFRZKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N7O2/c1-15-6-7-21(12-16(15)2)31-14-20(13-24(31)33)25(34)27-11-10-26-22-8-9-23(29-28-22)32-19(5)17(3)18(4)30-32/h6-9,12,20H,10-11,13-14H2,1-5H3,(H,26,28)(H,27,34).

What are the key properties of 1-(3,4-dimethylphenyl)-5-oxo-N-[2-[[6-(3,4,5-trimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]pyrrolidine-3-carboxamide?

1-(3,4-dimethylphenyl)-5-oxo-N-[2-[[6-(3,4,5-trimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]pyrrolidine-3-carboxamide has a molecular weight of 461.57 g/mol, XLogP of 2.79, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,4-dimethylphenyl)-5-oxo-N-[2-[[6-(3,4,5-trimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 122323757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).