[2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3-(1,3-benzodioxol-5-yl)propanoate

C28H26N2O6 — CID 46666493

About [2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3-(1,3-benzodioxol-5-yl)propanoate

[2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3-(1,3-benzodioxol-5-yl)propanoate (PubChem CID 46666493) has the molecular formula C28H26N2O6 and a molecular weight of 486.52 g/mol. Its IUPAC name is [2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3-(1,3-benzodioxol-5-yl)propanoate.

Molecular Properties

• Compound Name: [2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3-(1,3-benzodioxol-5-yl)propanoate
• PubChem CID: 46666493
• Molecular Formula: C28H26N2O6
• Molecular Weight: 486.52 g/mol
• Exact Mass: 486.18
• IUPAC Name: [2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3-(1,3-benzodioxol-5-yl)propanoate
• SMILES: COc1ccc(C2CC(c3ccccc3)=NN2C(=O)COC(=O)CCc2ccc3c(c2)OCO3)cc1
• InChI: InChI=1S/C28H26N2O6/c1-33-22-11-9-21(10-12-22)24-16-23(20-5-3-2-4-6-20)29-30(24)27(31)17-34-28(32)14-8-19-7-13-25-26(15-19)36-18-35-25/h2-7,9-13,15,24H,8,14,16-18H2,1H3
• InChIKey: WWLAYGHMJDGHHF-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 86.66 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.52
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3-(1,3-benzodioxol-5-yl)propanoate?

The IUPAC name of [2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3-(1,3-benzodioxol-5-yl)propanoate (CID 46666493) is [2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3-(1,3-benzodioxol-5-yl)propanoate.

What is the SMILES notation for [2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3-(1,3-benzodioxol-5-yl)propanoate?

The canonical SMILES for [2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3-(1,3-benzodioxol-5-yl)propanoate is COc1ccc(C2CC(c3ccccc3)=NN2C(=O)COC(=O)CCc2ccc3c(c2)OCO3)cc1.

What is the InChIKey of [2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3-(1,3-benzodioxol-5-yl)propanoate?

The InChIKey is WWLAYGHMJDGHHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O6/c1-33-22-11-9-21(10-12-22)24-16-23(20-5-3-2-4-6-20)29-30(24)27(31)17-34-28(32)14-8-19-7-13-25-26(15-19)36-18-35-25/h2-7,9-13,15,24H,8,14,16-18H2,1H3.

What are the key properties of [2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3-(1,3-benzodioxol-5-yl)propanoate?

[2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3-(1,3-benzodioxol-5-yl)propanoate has a molecular weight of 486.52 g/mol, XLogP of 4.28, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3-(1,3-benzodioxol-5-yl)propanoate is sourced from PubChem (CID 46666493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).