2-[benzyl(methyl)amino]-1-[(3R)-3-(4-ethoxyphenyl)-5-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone

C28H31N3O2 — CID 93228715

About 2-[benzyl(methyl)amino]-1-[(3R)-3-(4-ethoxyphenyl)-5-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone

2-[benzyl(methyl)amino]-1-[(3R)-3-(4-ethoxyphenyl)-5-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 93228715) has the molecular formula C28H31N3O2 and a molecular weight of 441.58 g/mol. Its IUPAC name is 2-[benzyl(methyl)amino]-1-[(3R)-3-(4-ethoxyphenyl)-5-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

• Compound Name: 2-[benzyl(methyl)amino]-1-[(3R)-3-(4-ethoxyphenyl)-5-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
• PubChem CID: 93228715
• Molecular Formula: C28H31N3O2
• Molecular Weight: 441.58 g/mol
• Exact Mass: 441.24
• IUPAC Name: 2-[benzyl(methyl)amino]-1-[(3R)-3-(4-ethoxyphenyl)-5-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
• SMILES: CCOc1ccc([C@H]2CC(c3cccc(C)c3)=NN2C(=O)CN(C)Cc2ccccc2)cc1
• InChI: InChI=1S/C28H31N3O2/c1-4-33-25-15-13-23(14-16-25)27-18-26(24-12-8-9-21(2)17-24)29-31(27)28(32)20-30(3)19-22-10-6-5-7-11-22/h5-17,27H,4,18-20H2,1-3H3/t27-/m1/s1
• InChIKey: RJGJRMPIMRJNAD-HHHXNRCGSA-N
• XLogP: 5.20
• TPSA: 45.14 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.58
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl(methyl)amino]-1-[(3R)-3-(4-ethoxyphenyl)-5-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone?

The IUPAC name of 2-[benzyl(methyl)amino]-1-[(3R)-3-(4-ethoxyphenyl)-5-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone (CID 93228715) is 2-[benzyl(methyl)amino]-1-[(3R)-3-(4-ethoxyphenyl)-5-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone.

What is the SMILES notation for 2-[benzyl(methyl)amino]-1-[(3R)-3-(4-ethoxyphenyl)-5-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone?

The canonical SMILES for 2-[benzyl(methyl)amino]-1-[(3R)-3-(4-ethoxyphenyl)-5-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone is CCOc1ccc([C@H]2CC(c3cccc(C)c3)=NN2C(=O)CN(C)Cc2ccccc2)cc1.

What is the InChIKey of 2-[benzyl(methyl)amino]-1-[(3R)-3-(4-ethoxyphenyl)-5-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone?

The InChIKey is RJGJRMPIMRJNAD-HHHXNRCGSA-N. The full InChI is InChI=1S/C28H31N3O2/c1-4-33-25-15-13-23(14-16-25)27-18-26(24-12-8-9-21(2)17-24)29-31(27)28(32)20-30(3)19-22-10-6-5-7-11-22/h5-17,27H,4,18-20H2,1-3H3/t27-/m1/s1.

What are the key properties of 2-[benzyl(methyl)amino]-1-[(3R)-3-(4-ethoxyphenyl)-5-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone?

2-[benzyl(methyl)amino]-1-[(3R)-3-(4-ethoxyphenyl)-5-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 441.58 g/mol, XLogP of 5.20, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[benzyl(methyl)amino]-1-[(3R)-3-(4-ethoxyphenyl)-5-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 93228715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).