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

C33H33N3O3 — CID 23138985

IUPACethyl 3-[3-[(E)-(4-oxo-1-tritylpiperidin-3-ylidene)methyl]pyrazol-1-yl]propanoate
SMILESCCOC(=O)CCn1ccc(/C=C2\CN(C(c3ccccc3)(c3ccccc3)c3ccccc3)CCC2=O)n1
InChIInChI=1S/C33H33N3O3/c1-2-39-32(38)20-23-36-22-18-30(34-36)24-26-25-35(21-19-31(26)37)33(27-12-6-3-7-13-27,28-14-8-4-9-15-28)29-16-10-5-11-17-29/h3-18,22,24H,2,19-21,23,25H2,1H3/b26-24+
InChIKeyKGPDZCFDUCREHC-SHHOIMCASA-N
MW519.65 g/mol
LogP5.49
Rot. Bonds9

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

ethyl 3-[3-[(E)-(4-oxo-1-tritylpiperidin-3-ylidene)methyl]pyrazol-1-yl]propanoate (PubChem CID 23138985) has the molecular formula C33H33N3O3 and a molecular weight of 519.65 g/mol. Its IUPAC name is ethyl 3-[3-[(E)-(4-oxo-1-tritylpiperidin-3-ylidene)methyl]pyrazol-1-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[3-[(E)-(4-oxo-1-tritylpiperidin-3-ylidene)methyl]pyrazol-1-yl]propanoate
PubChem CID23138985
Molecular FormulaC33H33N3O3
Molecular Weight519.65 g/mol
Exact Mass519.25
IUPAC Nameethyl 3-[3-[(E)-(4-oxo-1-tritylpiperidin-3-ylidene)methyl]pyrazol-1-yl]propanoate
SMILESCCOC(=O)CCn1ccc(/C=C2\CN(C(c3ccccc3)(c3ccccc3)c3ccccc3)CCC2=O)n1
InChIInChI=1S/C33H33N3O3/c1-2-39-32(38)20-23-36-22-18-30(34-36)24-26-25-35(21-19-31(26)37)33(27-12-6-3-7-13-27,28-14-8-4-9-15-28)29-16-10-5-11-17-29/h3-18,22,24H,2,19-21,23,25H2,1H3/b26-24+
InChIKeyKGPDZCFDUCREHC-SHHOIMCASA-N
XLogP5.49
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.65
LogP ≤ 55.49
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 3-[3-[(E)-(4-oxo-1-tritylpiperidin-3-ylidene)methyl]pyrazol-1-yl]propanoate?
The IUPAC name of ethyl 3-[3-[(E)-(4-oxo-1-tritylpiperidin-3-ylidene)methyl]pyrazol-1-yl]propanoate (CID 23138985) is ethyl 3-[3-[(E)-(4-oxo-1-tritylpiperidin-3-ylidene)methyl]pyrazol-1-yl]propanoate.
What is the SMILES notation for ethyl 3-[3-[(E)-(4-oxo-1-tritylpiperidin-3-ylidene)methyl]pyrazol-1-yl]propanoate?
The canonical SMILES for ethyl 3-[3-[(E)-(4-oxo-1-tritylpiperidin-3-ylidene)methyl]pyrazol-1-yl]propanoate is CCOC(=O)CCn1ccc(/C=C2\CN(C(c3ccccc3)(c3ccccc3)c3ccccc3)CCC2=O)n1.
What is the InChIKey of ethyl 3-[3-[(E)-(4-oxo-1-tritylpiperidin-3-ylidene)methyl]pyrazol-1-yl]propanoate?
The InChIKey is KGPDZCFDUCREHC-SHHOIMCASA-N. The full InChI is InChI=1S/C33H33N3O3/c1-2-39-32(38)20-23-36-22-18-30(34-36)24-26-25-35(21-19-31(26)37)33(27-12-6-3-7-13-27,28-14-8-4-9-15-28)29-16-10-5-11-17-29/h3-18,22,24H,2,19-21,23,25H2,1H3/b26-24+.
What are the key properties of ethyl 3-[3-[(E)-(4-oxo-1-tritylpiperidin-3-ylidene)methyl]pyrazol-1-yl]propanoate?
ethyl 3-[3-[(E)-(4-oxo-1-tritylpiperidin-3-ylidene)methyl]pyrazol-1-yl]propanoate has a molecular weight of 519.65 g/mol, XLogP of 5.49, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-[(E)-(4-oxo-1-tritylpiperidin-3-ylidene)methyl]pyrazol-1-yl]propanoate is sourced from PubChem (CID 23138985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).