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

C29H37N3O5 — CID 93228285

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

ethyl (3S)-1-[2-[(3S)-3-(2,4-dimethoxyphenyl)-5-(2,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-3-carboxylate (PubChem CID 93228285) has the molecular formula C29H37N3O5 and a molecular weight of 507.63 g/mol. Its IUPAC name is ethyl (3S)-1-[2-[(3S)-3-(2,4-dimethoxyphenyl)-5-(2,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (3S)-1-[2-[(3S)-3-(2,4-dimethoxyphenyl)-5-(2,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-3-carboxylate
• PubChem CID: 93228285
• Molecular Formula: C29H37N3O5
• Molecular Weight: 507.63 g/mol
• Exact Mass: 507.27
• IUPAC Name: ethyl (3S)-1-[2-[(3S)-3-(2,4-dimethoxyphenyl)-5-(2,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-3-carboxylate
• SMILES: CCOC(=O)[C@H]1CCCN(CC(=O)N2N=C(c3ccc(C)cc3C)C[C@H]2c2ccc(OC)cc2OC)C1
• InChI: InChI=1S/C29H37N3O5/c1-6-37-29(34)21-8-7-13-31(17-21)18-28(33)32-26(24-12-10-22(35-4)15-27(24)36-5)16-25(30-32)23-11-9-19(2)14-20(23)3/h9-12,14-15,21,26H,6-8,13,16-18H2,1-5H3/t21-,26-/m0/s1
• InChIKey: JZJAFWOKCTYFMF-LVXARBLLSA-N
• XLogP: 4.27
• TPSA: 80.67 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.63
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of ethyl (3S)-1-[2-[(3S)-3-(2,4-dimethoxyphenyl)-5-(2,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-3-carboxylate (CID 93228285) is ethyl (3S)-1-[2-[(3S)-3-(2,4-dimethoxyphenyl)-5-(2,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-3-carboxylate.

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

The canonical SMILES for ethyl (3S)-1-[2-[(3S)-3-(2,4-dimethoxyphenyl)-5-(2,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-3-carboxylate is CCOC(=O)[C@H]1CCCN(CC(=O)N2N=C(c3ccc(C)cc3C)C[C@H]2c2ccc(OC)cc2OC)C1.

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

The InChIKey is JZJAFWOKCTYFMF-LVXARBLLSA-N. The full InChI is InChI=1S/C29H37N3O5/c1-6-37-29(34)21-8-7-13-31(17-21)18-28(33)32-26(24-12-10-22(35-4)15-27(24)36-5)16-25(30-32)23-11-9-19(2)14-20(23)3/h9-12,14-15,21,26H,6-8,13,16-18H2,1-5H3/t21-,26-/m0/s1.

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

ethyl (3S)-1-[2-[(3S)-3-(2,4-dimethoxyphenyl)-5-(2,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-3-carboxylate has a molecular weight of 507.63 g/mol, XLogP of 4.27, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (3S)-1-[2-[(3S)-3-(2,4-dimethoxyphenyl)-5-(2,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-3-carboxylate is sourced from PubChem (CID 93228285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).