2,3-dihydro-1,4-benzodioxin-3-yl-[4-[4-(3,5-dimethylpyrazol-1-yl)benzoyl]piperazin-1-yl]methanone

C25H26N4O4 — CID 42906983

About 2,3-dihydro-1,4-benzodioxin-3-yl-[4-[4-(3,5-dimethylpyrazol-1-yl)benzoyl]piperazin-1-yl]methanone

2,3-dihydro-1,4-benzodioxin-3-yl-[4-[4-(3,5-dimethylpyrazol-1-yl)benzoyl]piperazin-1-yl]methanone (PubChem CID 42906983) has the molecular formula C25H26N4O4 and a molecular weight of 446.51 g/mol. Its IUPAC name is 2,3-dihydro-1,4-benzodioxin-3-yl-[4-[4-(3,5-dimethylpyrazol-1-yl)benzoyl]piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: 2,3-dihydro-1,4-benzodioxin-3-yl-[4-[4-(3,5-dimethylpyrazol-1-yl)benzoyl]piperazin-1-yl]methanone
• PubChem CID: 42906983
• Molecular Formula: C25H26N4O4
• Molecular Weight: 446.51 g/mol
• Exact Mass: 446.20
• IUPAC Name: 2,3-dihydro-1,4-benzodioxin-3-yl-[4-[4-(3,5-dimethylpyrazol-1-yl)benzoyl]piperazin-1-yl]methanone
• SMILES: Cc1cc(C)n(-c2ccc(C(=O)N3CCN(C(=O)C4COc5ccccc5O4)CC3)cc2)n1
• InChI: InChI=1S/C25H26N4O4/c1-17-15-18(2)29(26-17)20-9-7-19(8-10-20)24(30)27-11-13-28(14-12-27)25(31)23-16-32-21-5-3-4-6-22(21)33-23/h3-10,15,23H,11-14,16H2,1-2H3
• InChIKey: LFGZVWDUDYKXQN-UHFFFAOYSA-N
• XLogP: 2.61
• TPSA: 76.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.51
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1,4-benzodioxin-3-yl-[4-[4-(3,5-dimethylpyrazol-1-yl)benzoyl]piperazin-1-yl]methanone?

The IUPAC name of 2,3-dihydro-1,4-benzodioxin-3-yl-[4-[4-(3,5-dimethylpyrazol-1-yl)benzoyl]piperazin-1-yl]methanone (CID 42906983) is 2,3-dihydro-1,4-benzodioxin-3-yl-[4-[4-(3,5-dimethylpyrazol-1-yl)benzoyl]piperazin-1-yl]methanone.

What is the SMILES notation for 2,3-dihydro-1,4-benzodioxin-3-yl-[4-[4-(3,5-dimethylpyrazol-1-yl)benzoyl]piperazin-1-yl]methanone?

The canonical SMILES for 2,3-dihydro-1,4-benzodioxin-3-yl-[4-[4-(3,5-dimethylpyrazol-1-yl)benzoyl]piperazin-1-yl]methanone is Cc1cc(C)n(-c2ccc(C(=O)N3CCN(C(=O)C4COc5ccccc5O4)CC3)cc2)n1.

What is the InChIKey of 2,3-dihydro-1,4-benzodioxin-3-yl-[4-[4-(3,5-dimethylpyrazol-1-yl)benzoyl]piperazin-1-yl]methanone?

The InChIKey is LFGZVWDUDYKXQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O4/c1-17-15-18(2)29(26-17)20-9-7-19(8-10-20)24(30)27-11-13-28(14-12-27)25(31)23-16-32-21-5-3-4-6-22(21)33-23/h3-10,15,23H,11-14,16H2,1-2H3.

What are the key properties of 2,3-dihydro-1,4-benzodioxin-3-yl-[4-[4-(3,5-dimethylpyrazol-1-yl)benzoyl]piperazin-1-yl]methanone?

2,3-dihydro-1,4-benzodioxin-3-yl-[4-[4-(3,5-dimethylpyrazol-1-yl)benzoyl]piperazin-1-yl]methanone has a molecular weight of 446.51 g/mol, XLogP of 2.61, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-dihydro-1,4-benzodioxin-3-yl-[4-[4-(3,5-dimethylpyrazol-1-yl)benzoyl]piperazin-1-yl]methanone is sourced from PubChem (CID 42906983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).