5-[1-[3-(1,3-benzodioxol-5-yl)-1H-pyrazole-5-carbonyl]piperidin-4-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one

C25H24N6O4 — CID 90540518

About 5-[1-[3-(1,3-benzodioxol-5-yl)-1H-pyrazole-5-carbonyl]piperidin-4-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one

5-[1-[3-(1,3-benzodioxol-5-yl)-1H-pyrazole-5-carbonyl]piperidin-4-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one (PubChem CID 90540518) has the molecular formula C25H24N6O4 and a molecular weight of 472.51 g/mol. Its IUPAC name is 5-[1-[3-(1,3-benzodioxol-5-yl)-1H-pyrazole-5-carbonyl]piperidin-4-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one.

Molecular Properties

• Compound Name: 5-[1-[3-(1,3-benzodioxol-5-yl)-1H-pyrazole-5-carbonyl]piperidin-4-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one
• PubChem CID: 90540518
• Molecular Formula: C25H24N6O4
• Molecular Weight: 472.51 g/mol
• Exact Mass: 472.19
• IUPAC Name: 5-[1-[3-(1,3-benzodioxol-5-yl)-1H-pyrazole-5-carbonyl]piperidin-4-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one
• SMILES: Cn1nc(C2CCN(C(=O)c3cc(-c4ccc5c(c4)OCO5)n[nH]3)CC2)n(-c2ccccc2)c1=O
• InChI: InChI=1S/C25H24N6O4/c1-29-25(33)31(18-5-3-2-4-6-18)23(28-29)16-9-11-30(12-10-16)24(32)20-14-19(26-27-20)17-7-8-21-22(13-17)35-15-34-21/h2-8,13-14,16H,9-12,15H2,1H3,(H,26,27)
• InChIKey: LDSJMAFIVAEDPJ-UHFFFAOYSA-N
• XLogP: 2.71
• TPSA: 107.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.51
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[1-[3-(1,3-benzodioxol-5-yl)-1H-pyrazole-5-carbonyl]piperidin-4-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one?

The IUPAC name of 5-[1-[3-(1,3-benzodioxol-5-yl)-1H-pyrazole-5-carbonyl]piperidin-4-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one (CID 90540518) is 5-[1-[3-(1,3-benzodioxol-5-yl)-1H-pyrazole-5-carbonyl]piperidin-4-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one.

What is the SMILES notation for 5-[1-[3-(1,3-benzodioxol-5-yl)-1H-pyrazole-5-carbonyl]piperidin-4-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one?

The canonical SMILES for 5-[1-[3-(1,3-benzodioxol-5-yl)-1H-pyrazole-5-carbonyl]piperidin-4-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one is Cn1nc(C2CCN(C(=O)c3cc(-c4ccc5c(c4)OCO5)n[nH]3)CC2)n(-c2ccccc2)c1=O.

What is the InChIKey of 5-[1-[3-(1,3-benzodioxol-5-yl)-1H-pyrazole-5-carbonyl]piperidin-4-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one?

The InChIKey is LDSJMAFIVAEDPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N6O4/c1-29-25(33)31(18-5-3-2-4-6-18)23(28-29)16-9-11-30(12-10-16)24(32)20-14-19(26-27-20)17-7-8-21-22(13-17)35-15-34-21/h2-8,13-14,16H,9-12,15H2,1H3,(H,26,27).

What are the key properties of 5-[1-[3-(1,3-benzodioxol-5-yl)-1H-pyrazole-5-carbonyl]piperidin-4-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one?

5-[1-[3-(1,3-benzodioxol-5-yl)-1H-pyrazole-5-carbonyl]piperidin-4-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one has a molecular weight of 472.51 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-[3-(1,3-benzodioxol-5-yl)-1H-pyrazole-5-carbonyl]piperidin-4-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one is sourced from PubChem (CID 90540518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).