2,3-dihydro-1,4-benzodioxin-6-yl-[1-[4-(pyrazol-1-ylmethyl)benzoyl]piperidin-4-yl]methanone

C25H25N3O4 — CID 25485977

About 2,3-dihydro-1,4-benzodioxin-6-yl-[1-[4-(pyrazol-1-ylmethyl)benzoyl]piperidin-4-yl]methanone

2,3-dihydro-1,4-benzodioxin-6-yl-[1-[4-(pyrazol-1-ylmethyl)benzoyl]piperidin-4-yl]methanone (PubChem CID 25485977) has the molecular formula C25H25N3O4 and a molecular weight of 431.49 g/mol. Its IUPAC name is 2,3-dihydro-1,4-benzodioxin-6-yl-[1-[4-(pyrazol-1-ylmethyl)benzoyl]piperidin-4-yl]methanone.

Molecular Properties

• Compound Name: 2,3-dihydro-1,4-benzodioxin-6-yl-[1-[4-(pyrazol-1-ylmethyl)benzoyl]piperidin-4-yl]methanone
• PubChem CID: 25485977
• Molecular Formula: C25H25N3O4
• Molecular Weight: 431.49 g/mol
• Exact Mass: 431.18
• IUPAC Name: 2,3-dihydro-1,4-benzodioxin-6-yl-[1-[4-(pyrazol-1-ylmethyl)benzoyl]piperidin-4-yl]methanone
• SMILES: O=C(c1ccc2c(c1)OCCO2)C1CCN(C(=O)c2ccc(Cn3cccn3)cc2)CC1
• InChI: InChI=1S/C25H25N3O4/c29-24(21-6-7-22-23(16-21)32-15-14-31-22)19-8-12-27(13-9-19)25(30)20-4-2-18(3-5-20)17-28-11-1-10-26-28/h1-7,10-11,16,19H,8-9,12-15,17H2
• InChIKey: RVKWBZJALBMWHC-UHFFFAOYSA-N
• XLogP: 3.44
• TPSA: 73.66 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.49
LogP ≤ 5	3.44
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-6-yl-[1-[4-(pyrazol-1-ylmethyl)benzoyl]piperidin-4-yl]methanone?

The IUPAC name of 2,3-dihydro-1,4-benzodioxin-6-yl-[1-[4-(pyrazol-1-ylmethyl)benzoyl]piperidin-4-yl]methanone (CID 25485977) is 2,3-dihydro-1,4-benzodioxin-6-yl-[1-[4-(pyrazol-1-ylmethyl)benzoyl]piperidin-4-yl]methanone.

What is the SMILES notation for 2,3-dihydro-1,4-benzodioxin-6-yl-[1-[4-(pyrazol-1-ylmethyl)benzoyl]piperidin-4-yl]methanone?

The canonical SMILES for 2,3-dihydro-1,4-benzodioxin-6-yl-[1-[4-(pyrazol-1-ylmethyl)benzoyl]piperidin-4-yl]methanone is O=C(c1ccc2c(c1)OCCO2)C1CCN(C(=O)c2ccc(Cn3cccn3)cc2)CC1.

What is the InChIKey of 2,3-dihydro-1,4-benzodioxin-6-yl-[1-[4-(pyrazol-1-ylmethyl)benzoyl]piperidin-4-yl]methanone?

The InChIKey is RVKWBZJALBMWHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O4/c29-24(21-6-7-22-23(16-21)32-15-14-31-22)19-8-12-27(13-9-19)25(30)20-4-2-18(3-5-20)17-28-11-1-10-26-28/h1-7,10-11,16,19H,8-9,12-15,17H2.

What are the key properties of 2,3-dihydro-1,4-benzodioxin-6-yl-[1-[4-(pyrazol-1-ylmethyl)benzoyl]piperidin-4-yl]methanone?

2,3-dihydro-1,4-benzodioxin-6-yl-[1-[4-(pyrazol-1-ylmethyl)benzoyl]piperidin-4-yl]methanone has a molecular weight of 431.49 g/mol, XLogP of 3.44, 5 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-6-yl-[1-[4-(pyrazol-1-ylmethyl)benzoyl]piperidin-4-yl]methanone is sourced from PubChem (CID 25485977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).