ethyl (2S)-1-[2-[(3R)-5-(2,4-dimethoxyphenyl)-3-(4-ethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-2-carboxylate

C29H37N3O6 — CID 98632176

About ethyl (2S)-1-[2-[(3R)-5-(2,4-dimethoxyphenyl)-3-(4-ethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-2-carboxylate

ethyl (2S)-1-[2-[(3R)-5-(2,4-dimethoxyphenyl)-3-(4-ethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-2-carboxylate (PubChem CID 98632176) has the molecular formula C29H37N3O6 and a molecular weight of 523.63 g/mol. Its IUPAC name is ethyl (2S)-1-[2-[(3R)-5-(2,4-dimethoxyphenyl)-3-(4-ethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-2-carboxylate.

Molecular Properties

• Compound Name: ethyl (2S)-1-[2-[(3R)-5-(2,4-dimethoxyphenyl)-3-(4-ethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-2-carboxylate
• PubChem CID: 98632176
• Molecular Formula: C29H37N3O6
• Molecular Weight: 523.63 g/mol
• Exact Mass: 523.27
• IUPAC Name: ethyl (2S)-1-[2-[(3R)-5-(2,4-dimethoxyphenyl)-3-(4-ethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-2-carboxylate
• SMILES: CCOC(=O)[C@@H]1CCCCN1CC(=O)N1N=C(c2ccc(OC)cc2OC)C[C@@H]1c1ccc(OCC)cc1
• InChI: InChI=1S/C29H37N3O6/c1-5-37-21-12-10-20(11-13-21)26-18-24(23-15-14-22(35-3)17-27(23)36-4)30-32(26)28(33)19-31-16-8-7-9-25(31)29(34)38-6-2/h10-15,17,25-26H,5-9,16,18-19H2,1-4H3/t25-,26+/m0/s1
• InChIKey: ZPVBQOHLDWFKOY-IZZNHLLZSA-N
• XLogP: 4.20
• TPSA: 89.90 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.63
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-1-[2-[(3R)-5-(2,4-dimethoxyphenyl)-3-(4-ethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-2-carboxylate?

The IUPAC name of ethyl (2S)-1-[2-[(3R)-5-(2,4-dimethoxyphenyl)-3-(4-ethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-2-carboxylate (CID 98632176) is ethyl (2S)-1-[2-[(3R)-5-(2,4-dimethoxyphenyl)-3-(4-ethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-2-carboxylate.

What is the SMILES notation for ethyl (2S)-1-[2-[(3R)-5-(2,4-dimethoxyphenyl)-3-(4-ethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-2-carboxylate?

The canonical SMILES for ethyl (2S)-1-[2-[(3R)-5-(2,4-dimethoxyphenyl)-3-(4-ethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-2-carboxylate is CCOC(=O)[C@@H]1CCCCN1CC(=O)N1N=C(c2ccc(OC)cc2OC)C[C@@H]1c1ccc(OCC)cc1.

What is the InChIKey of ethyl (2S)-1-[2-[(3R)-5-(2,4-dimethoxyphenyl)-3-(4-ethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-2-carboxylate?

The InChIKey is ZPVBQOHLDWFKOY-IZZNHLLZSA-N. The full InChI is InChI=1S/C29H37N3O6/c1-5-37-21-12-10-20(11-13-21)26-18-24(23-15-14-22(35-3)17-27(23)36-4)30-32(26)28(33)19-31-16-8-7-9-25(31)29(34)38-6-2/h10-15,17,25-26H,5-9,16,18-19H2,1-4H3/t25-,26+/m0/s1.

What are the key properties of ethyl (2S)-1-[2-[(3R)-5-(2,4-dimethoxyphenyl)-3-(4-ethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-2-carboxylate?

ethyl (2S)-1-[2-[(3R)-5-(2,4-dimethoxyphenyl)-3-(4-ethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-2-carboxylate has a molecular weight of 523.63 g/mol, XLogP of 4.20, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S)-1-[2-[(3R)-5-(2,4-dimethoxyphenyl)-3-(4-ethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-2-carboxylate is sourced from PubChem (CID 98632176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).