ethyl (3R)-1-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate

C25H37N3O3 — CID 25453470

About ethyl (3R)-1-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate

ethyl (3R)-1-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate (PubChem CID 25453470) has the molecular formula C25H37N3O3 and a molecular weight of 427.59 g/mol. Its IUPAC name is ethyl (3R)-1-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (3R)-1-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate
• PubChem CID: 25453470
• Molecular Formula: C25H37N3O3
• Molecular Weight: 427.59 g/mol
• Exact Mass: 427.28
• IUPAC Name: ethyl (3R)-1-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate
• SMILES: CCOC(=O)[C@@]1(Cc2cccc(OC)c2)CCCN(Cc2c(C)nn(C(C)C)c2C)C1
• InChI: InChI=1S/C25H37N3O3/c1-7-31-24(29)25(15-21-10-8-11-22(14-21)30-6)12-9-13-27(17-25)16-23-19(4)26-28(18(2)3)20(23)5/h8,10-11,14,18H,7,9,12-13,15-17H2,1-6H3/t25-/m1/s1
• InChIKey: FVRFZYFTVPNYCY-RUZDIDTESA-N
• XLogP: 4.48
• TPSA: 56.59 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.59
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-1-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate?

The IUPAC name of ethyl (3R)-1-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate (CID 25453470) is ethyl (3R)-1-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate.

What is the SMILES notation for ethyl (3R)-1-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate?

The canonical SMILES for ethyl (3R)-1-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate is CCOC(=O)[C@@]1(Cc2cccc(OC)c2)CCCN(Cc2c(C)nn(C(C)C)c2C)C1.

What is the InChIKey of ethyl (3R)-1-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate?

The InChIKey is FVRFZYFTVPNYCY-RUZDIDTESA-N. The full InChI is InChI=1S/C25H37N3O3/c1-7-31-24(29)25(15-21-10-8-11-22(14-21)30-6)12-9-13-27(17-25)16-23-19(4)26-28(18(2)3)20(23)5/h8,10-11,14,18H,7,9,12-13,15-17H2,1-6H3/t25-/m1/s1.

What are the key properties of ethyl (3R)-1-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate?

ethyl (3R)-1-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate has a molecular weight of 427.59 g/mol, XLogP of 4.48, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (3R)-1-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate is sourced from PubChem (CID 25453470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).