ethyl 4-[4-[(E)-(4-oxo-1-tritylpiperidin-3-ylidene)methyl]pyrazol-1-yl]butanoate

C34H35N3O3 — CID 23138856

About ethyl 4-[4-[(E)-(4-oxo-1-tritylpiperidin-3-ylidene)methyl]pyrazol-1-yl]butanoate

ethyl 4-[4-[(E)-(4-oxo-1-tritylpiperidin-3-ylidene)methyl]pyrazol-1-yl]butanoate (PubChem CID 23138856) has the molecular formula C34H35N3O3 and a molecular weight of 533.67 g/mol. Its IUPAC name is ethyl 4-[4-[(E)-(4-oxo-1-tritylpiperidin-3-ylidene)methyl]pyrazol-1-yl]butanoate.

Molecular Properties

• Compound Name: ethyl 4-[4-[(E)-(4-oxo-1-tritylpiperidin-3-ylidene)methyl]pyrazol-1-yl]butanoate
• PubChem CID: 23138856
• Molecular Formula: C34H35N3O3
• Molecular Weight: 533.67 g/mol
• Exact Mass: 533.27
• IUPAC Name: ethyl 4-[4-[(E)-(4-oxo-1-tritylpiperidin-3-ylidene)methyl]pyrazol-1-yl]butanoate
• SMILES: CCOC(=O)CCCn1cc(/C=C2\CN(C(c3ccccc3)(c3ccccc3)c3ccccc3)CCC2=O)cn1
• InChI: InChI=1S/C34H35N3O3/c1-2-40-33(39)19-12-21-37-25-27(24-35-37)23-28-26-36(22-20-32(28)38)34(29-13-6-3-7-14-29,30-15-8-4-9-16-30)31-17-10-5-11-18-31/h3-11,13-18,23-25H,2,12,19-22,26H2,1H3/b28-23+
• InChIKey: SGYUTJGPFATLGA-WEMUOSSPSA-N
• XLogP: 5.88
• TPSA: 64.43 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.67
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[(E)-(4-oxo-1-tritylpiperidin-3-ylidene)methyl]pyrazol-1-yl]butanoate?

The IUPAC name of ethyl 4-[4-[(E)-(4-oxo-1-tritylpiperidin-3-ylidene)methyl]pyrazol-1-yl]butanoate (CID 23138856) is ethyl 4-[4-[(E)-(4-oxo-1-tritylpiperidin-3-ylidene)methyl]pyrazol-1-yl]butanoate.

What is the SMILES notation for ethyl 4-[4-[(E)-(4-oxo-1-tritylpiperidin-3-ylidene)methyl]pyrazol-1-yl]butanoate?

The canonical SMILES for ethyl 4-[4-[(E)-(4-oxo-1-tritylpiperidin-3-ylidene)methyl]pyrazol-1-yl]butanoate is CCOC(=O)CCCn1cc(/C=C2\CN(C(c3ccccc3)(c3ccccc3)c3ccccc3)CCC2=O)cn1.

What is the InChIKey of ethyl 4-[4-[(E)-(4-oxo-1-tritylpiperidin-3-ylidene)methyl]pyrazol-1-yl]butanoate?

The InChIKey is SGYUTJGPFATLGA-WEMUOSSPSA-N. The full InChI is InChI=1S/C34H35N3O3/c1-2-40-33(39)19-12-21-37-25-27(24-35-37)23-28-26-36(22-20-32(28)38)34(29-13-6-3-7-14-29,30-15-8-4-9-16-30)31-17-10-5-11-18-31/h3-11,13-18,23-25H,2,12,19-22,26H2,1H3/b28-23+.

What are the key properties of ethyl 4-[4-[(E)-(4-oxo-1-tritylpiperidin-3-ylidene)methyl]pyrazol-1-yl]butanoate?

ethyl 4-[4-[(E)-(4-oxo-1-tritylpiperidin-3-ylidene)methyl]pyrazol-1-yl]butanoate has a molecular weight of 533.67 g/mol, XLogP of 5.88, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[4-[(E)-(4-oxo-1-tritylpiperidin-3-ylidene)methyl]pyrazol-1-yl]butanoate is sourced from PubChem (CID 23138856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).