1-(3,4-dimethylphenyl)-4-[4-(6-imidazol-1-ylpyridazin-3-yl)piperazine-1-carbonyl]pyrrolidin-2-one

C24H27N7O2 — CID 90539444

About 1-(3,4-dimethylphenyl)-4-[4-(6-imidazol-1-ylpyridazin-3-yl)piperazine-1-carbonyl]pyrrolidin-2-one

1-(3,4-dimethylphenyl)-4-[4-(6-imidazol-1-ylpyridazin-3-yl)piperazine-1-carbonyl]pyrrolidin-2-one (PubChem CID 90539444) has the molecular formula C24H27N7O2 and a molecular weight of 445.53 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-4-[4-(6-imidazol-1-ylpyridazin-3-yl)piperazine-1-carbonyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: 1-(3,4-dimethylphenyl)-4-[4-(6-imidazol-1-ylpyridazin-3-yl)piperazine-1-carbonyl]pyrrolidin-2-one
• PubChem CID: 90539444
• Molecular Formula: C24H27N7O2
• Molecular Weight: 445.53 g/mol
• Exact Mass: 445.22
• IUPAC Name: 1-(3,4-dimethylphenyl)-4-[4-(6-imidazol-1-ylpyridazin-3-yl)piperazine-1-carbonyl]pyrrolidin-2-one
• SMILES: Cc1ccc(N2CC(C(=O)N3CCN(c4ccc(-n5ccnc5)nn4)CC3)CC2=O)cc1C
• InChI: InChI=1S/C24H27N7O2/c1-17-3-4-20(13-18(17)2)31-15-19(14-23(31)32)24(33)29-11-9-28(10-12-29)21-5-6-22(27-26-21)30-8-7-25-16-30/h3-8,13,16,19H,9-12,14-15H2,1-2H3
• InChIKey: HRVQMTANLKARRO-UHFFFAOYSA-N
• XLogP: 1.98
• TPSA: 87.46 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.53
LogP ≤ 5	1.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-4-[4-(6-imidazol-1-ylpyridazin-3-yl)piperazine-1-carbonyl]pyrrolidin-2-one?

The IUPAC name of 1-(3,4-dimethylphenyl)-4-[4-(6-imidazol-1-ylpyridazin-3-yl)piperazine-1-carbonyl]pyrrolidin-2-one (CID 90539444) is 1-(3,4-dimethylphenyl)-4-[4-(6-imidazol-1-ylpyridazin-3-yl)piperazine-1-carbonyl]pyrrolidin-2-one.

What is the SMILES notation for 1-(3,4-dimethylphenyl)-4-[4-(6-imidazol-1-ylpyridazin-3-yl)piperazine-1-carbonyl]pyrrolidin-2-one?

The canonical SMILES for 1-(3,4-dimethylphenyl)-4-[4-(6-imidazol-1-ylpyridazin-3-yl)piperazine-1-carbonyl]pyrrolidin-2-one is Cc1ccc(N2CC(C(=O)N3CCN(c4ccc(-n5ccnc5)nn4)CC3)CC2=O)cc1C.

What is the InChIKey of 1-(3,4-dimethylphenyl)-4-[4-(6-imidazol-1-ylpyridazin-3-yl)piperazine-1-carbonyl]pyrrolidin-2-one?

The InChIKey is HRVQMTANLKARRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N7O2/c1-17-3-4-20(13-18(17)2)31-15-19(14-23(31)32)24(33)29-11-9-28(10-12-29)21-5-6-22(27-26-21)30-8-7-25-16-30/h3-8,13,16,19H,9-12,14-15H2,1-2H3.

What are the key properties of 1-(3,4-dimethylphenyl)-4-[4-(6-imidazol-1-ylpyridazin-3-yl)piperazine-1-carbonyl]pyrrolidin-2-one?

1-(3,4-dimethylphenyl)-4-[4-(6-imidazol-1-ylpyridazin-3-yl)piperazine-1-carbonyl]pyrrolidin-2-one has a molecular weight of 445.53 g/mol, XLogP of 1.98, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,4-dimethylphenyl)-4-[4-(6-imidazol-1-ylpyridazin-3-yl)piperazine-1-carbonyl]pyrrolidin-2-one is sourced from PubChem (CID 90539444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).