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

C32H33N3O3 — CID 68766794

IUPACethyl 2-[4-[(Z)-(4-hydroxy-1-tritylpiperidin-3-ylidene)methyl]pyrazol-1-yl]acetate
SMILESCCOC(=O)Cn1cc(/C=C2/CN(C(c3ccccc3)(c3ccccc3)c3ccccc3)CCC2O)cn1
InChIInChI=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-
InChIKeyAIGFZTPYTUNQTE-QOMWVZHYSA-N
MW507.63 g/mol
LogP4.89
Rot. Bonds8

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 Nameethyl 2-[4-[(Z)-(4-hydroxy-1-tritylpiperidin-3-ylidene)methyl]pyrazol-1-yl]acetate
PubChem CID68766794
Molecular FormulaC32H33N3O3
Molecular Weight507.63 g/mol
Exact Mass507.25
IUPAC Nameethyl 2-[4-[(Z)-(4-hydroxy-1-tritylpiperidin-3-ylidene)methyl]pyrazol-1-yl]acetate
SMILESCCOC(=O)Cn1cc(/C=C2/CN(C(c3ccccc3)(c3ccccc3)c3ccccc3)CCC2O)cn1
InChIInChI=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-
InChIKeyAIGFZTPYTUNQTE-QOMWVZHYSA-N
XLogP4.89
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.63
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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).