ethyl 2-[4-[(Z)-(4-hydroxy-1-tritylpiperidin-3-ylidene)methyl]pyrazol-1-yl]acetate

C32H33N3O3 — CID 68766794

About ethyl 2-[4-[(Z)-(4-hydroxy-1-tritylpiperidin-3-ylidene)methyl]pyrazol-1-yl]acetate

ethyl 2-[4-[(Z)-(4-hydroxy-1-tritylpiperidin-3-ylidene)methyl]pyrazol-1-yl]acetate (PubChem CID 68766794) has the molecular formula C32H33N3O3 and a molecular weight of 507.63 g/mol. Its IUPAC name is ethyl 2-[4-[(Z)-(4-hydroxy-1-tritylpiperidin-3-ylidene)methyl]pyrazol-1-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[4-[(Z)-(4-hydroxy-1-tritylpiperidin-3-ylidene)methyl]pyrazol-1-yl]acetate
• PubChem CID: 68766794
• Molecular Formula: C32H33N3O3
• Molecular Weight: 507.63 g/mol
• Exact Mass: 507.25
• IUPAC Name: ethyl 2-[4-[(Z)-(4-hydroxy-1-tritylpiperidin-3-ylidene)methyl]pyrazol-1-yl]acetate
• SMILES: CCOC(=O)Cn1cc(/C=C2/CN(C(c3ccccc3)(c3ccccc3)c3ccccc3)CCC2O)cn1
• InChI: InChI=1S/C32H33N3O3/c1-2-38-31(37)24-35-22-25(21-33-35)20-26-23-34(19-18-30(26)36)32(27-12-6-3-7-13-27,28-14-8-4-9-15-28)29-16-10-5-11-17-29/h3-17,20-22,30,36H,2,18-19,23-24H2,1H3/b26-20-
• InChIKey: AIGFZTPYTUNQTE-QOMWVZHYSA-N
• XLogP: 4.89
• TPSA: 67.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.63
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(Z)-(4-hydroxy-1-tritylpiperidin-3-ylidene)methyl]pyrazol-1-yl]acetate?

The IUPAC name of ethyl 2-[4-[(Z)-(4-hydroxy-1-tritylpiperidin-3-ylidene)methyl]pyrazol-1-yl]acetate (CID 68766794) is ethyl 2-[4-[(Z)-(4-hydroxy-1-tritylpiperidin-3-ylidene)methyl]pyrazol-1-yl]acetate.

What is the SMILES notation for ethyl 2-[4-[(Z)-(4-hydroxy-1-tritylpiperidin-3-ylidene)methyl]pyrazol-1-yl]acetate?

The canonical SMILES for ethyl 2-[4-[(Z)-(4-hydroxy-1-tritylpiperidin-3-ylidene)methyl]pyrazol-1-yl]acetate is CCOC(=O)Cn1cc(/C=C2/CN(C(c3ccccc3)(c3ccccc3)c3ccccc3)CCC2O)cn1.

What is the InChIKey of ethyl 2-[4-[(Z)-(4-hydroxy-1-tritylpiperidin-3-ylidene)methyl]pyrazol-1-yl]acetate?

The InChIKey is AIGFZTPYTUNQTE-QOMWVZHYSA-N. The full InChI is InChI=1S/C32H33N3O3/c1-2-38-31(37)24-35-22-25(21-33-35)20-26-23-34(19-18-30(26)36)32(27-12-6-3-7-13-27,28-14-8-4-9-15-28)29-16-10-5-11-17-29/h3-17,20-22,30,36H,2,18-19,23-24H2,1H3/b26-20-.

What are the key properties of ethyl 2-[4-[(Z)-(4-hydroxy-1-tritylpiperidin-3-ylidene)methyl]pyrazol-1-yl]acetate?

ethyl 2-[4-[(Z)-(4-hydroxy-1-tritylpiperidin-3-ylidene)methyl]pyrazol-1-yl]acetate has a molecular weight of 507.63 g/mol, XLogP of 4.89, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-[(Z)-(4-hydroxy-1-tritylpiperidin-3-ylidene)methyl]pyrazol-1-yl]acetate is sourced from PubChem (CID 68766794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).