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

C34H35N3O3 — CID 23138856

IUPACethyl 4-[4-[(E)-(4-oxo-1-tritylpiperidin-3-ylidene)methyl]pyrazol-1-yl]butanoate
SMILESCCOC(=O)CCCn1cc(/C=C2\CN(C(c3ccccc3)(c3ccccc3)c3ccccc3)CCC2=O)cn1
InChIInChI=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+
InChIKeySGYUTJGPFATLGA-WEMUOSSPSA-N
MW533.67 g/mol
LogP5.88
Rot. Bonds10

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 Nameethyl 4-[4-[(E)-(4-oxo-1-tritylpiperidin-3-ylidene)methyl]pyrazol-1-yl]butanoate
PubChem CID23138856
Molecular FormulaC34H35N3O3
Molecular Weight533.67 g/mol
Exact Mass533.27
IUPAC Nameethyl 4-[4-[(E)-(4-oxo-1-tritylpiperidin-3-ylidene)methyl]pyrazol-1-yl]butanoate
SMILESCCOC(=O)CCCn1cc(/C=C2\CN(C(c3ccccc3)(c3ccccc3)c3ccccc3)CCC2=O)cn1
InChIInChI=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+
InChIKeySGYUTJGPFATLGA-WEMUOSSPSA-N
XLogP5.88
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.67
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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).