tert-butyl 5-(2-ethoxy-2-oxoethyl)-3-[(E)-(4-hydroxy-1-tritylpiperidin-3-ylidene)methyl]pyrazole-1-carboxylate

C37H41N3O5 — CID 23138533

IUPACtert-butyl 5-(2-ethoxy-2-oxoethyl)-3-[(E)-(4-hydroxy-1-tritylpiperidin-3-ylidene)methyl]pyrazole-1-carboxylate
SMILESCCOC(=O)Cc1cc(/C=C2\CN(C(c3ccccc3)(c3ccccc3)c3ccccc3)CCC2O)nn1C(=O)OC(C)(C)C
InChIInChI=1S/C37H41N3O5/c1-5-44-34(42)25-32-24-31(38-40(32)35(43)45-36(2,3)4)23-27-26-39(22-21-33(27)41)37(28-15-9-6-10-16-28,29-17-11-7-12-18-29)30-19-13-8-14-20-30/h6-20,23-24,33,41H,5,21-22,25-26H2,1-4H3/b27-23+
InChIKeySQNZDZSXLCILNJ-SLEBQGDGSA-N
MW607.75 g/mol
LogP6.21
Rot. Bonds8

About tert-butyl 5-(2-ethoxy-2-oxoethyl)-3-[(E)-(4-hydroxy-1-tritylpiperidin-3-ylidene)methyl]pyrazole-1-carboxylate

tert-butyl 5-(2-ethoxy-2-oxoethyl)-3-[(E)-(4-hydroxy-1-tritylpiperidin-3-ylidene)methyl]pyrazole-1-carboxylate (PubChem CID 23138533) has the molecular formula C37H41N3O5 and a molecular weight of 607.75 g/mol. Its IUPAC name is tert-butyl 5-(2-ethoxy-2-oxoethyl)-3-[(E)-(4-hydroxy-1-tritylpiperidin-3-ylidene)methyl]pyrazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(2-ethoxy-2-oxoethyl)-3-[(E)-(4-hydroxy-1-tritylpiperidin-3-ylidene)methyl]pyrazole-1-carboxylate
PubChem CID23138533
Molecular FormulaC37H41N3O5
Molecular Weight607.75 g/mol
Exact Mass607.30
IUPAC Nametert-butyl 5-(2-ethoxy-2-oxoethyl)-3-[(E)-(4-hydroxy-1-tritylpiperidin-3-ylidene)methyl]pyrazole-1-carboxylate
SMILESCCOC(=O)Cc1cc(/C=C2\CN(C(c3ccccc3)(c3ccccc3)c3ccccc3)CCC2O)nn1C(=O)OC(C)(C)C
InChIInChI=1S/C37H41N3O5/c1-5-44-34(42)25-32-24-31(38-40(32)35(43)45-36(2,3)4)23-27-26-39(22-21-33(27)41)37(28-15-9-6-10-16-28,29-17-11-7-12-18-29)30-19-13-8-14-20-30/h6-20,23-24,33,41H,5,21-22,25-26H2,1-4H3/b27-23+
InChIKeySQNZDZSXLCILNJ-SLEBQGDGSA-N
XLogP6.21
TPSA93.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.75
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl 5-(2-ethoxy-2-oxoethyl)-3-[(E)-(4-hydroxy-1-tritylpiperidin-3-ylidene)methyl]pyrazole-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 3-[(E)-(4-hydroxy-1-tritylpiperidin-3-ylidene)methyl]-1,2,4-triazole-1-carboxylate
CID 23139089
ethyl 2-[4-[(Z)-(4-hydroxy-1-tritylpiperidin-3-ylidene)methyl]pyrazol-1-yl]acetate
CID 68766794
ethyl 2-[2-[(E)-(4-hydroxy-1-tritylpiperidin-3-ylidene)methyl]pyrrol-1-yl]acetate
CID 23138761
ethyl 4-[5-[(Z)-(4-hydroxy-1-tritylpiperidin-3-ylidene)methyl]tetrazol-2-yl]butanoate
CID 68766284
ethyl 4-[4-[(E)-(4-hydroxy-1-tritylpiperidin-3-ylidene)methyl]pyrazol-1-yl]butanoate;hydrochloride
CID 162313785
(3E)-3-[(6-methyl-2-pyridinyl)methylidene]-1-tritylpiperidin-4-ol
CID 68764878
tert-butyl 3-[(E)-(4-acetylsulfanyl-1-tritylpiperidin-3-ylidene)methyl]pyrazole-1-carboxylate
CID 86609408
(3Z)-3-(1H-pyrazol-4-ylmethylidene)-1-tritylpiperidin-4-ol
CID 68769099
ethyl (2Z)-2-[4-[tert-butyl(dimethyl)silyl]oxy-1-tritylpiperidin-3-ylidene]acetate
CID 68768815
ethyl 2-(4-methylsulfonyloxy-1-tritylpiperidin-3-ylidene)acetate
CID 91388825
(3Z)-3-(furan-3-ylmethylidene)-1-tritylpiperidin-4-ol
CID 68764773
3-[[1-(pyridin-2-ylmethyl)pyrazol-3-yl]methylidene]-1-tritylpiperidin-4-ol
CID 68769805

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(2-ethoxy-2-oxoethyl)-3-[(E)-(4-hydroxy-1-tritylpiperidin-3-ylidene)methyl]pyrazole-1-carboxylate?
The IUPAC name of tert-butyl 5-(2-ethoxy-2-oxoethyl)-3-[(E)-(4-hydroxy-1-tritylpiperidin-3-ylidene)methyl]pyrazole-1-carboxylate (CID 23138533) is tert-butyl 5-(2-ethoxy-2-oxoethyl)-3-[(E)-(4-hydroxy-1-tritylpiperidin-3-ylidene)methyl]pyrazole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-(2-ethoxy-2-oxoethyl)-3-[(E)-(4-hydroxy-1-tritylpiperidin-3-ylidene)methyl]pyrazole-1-carboxylate?
The canonical SMILES for tert-butyl 5-(2-ethoxy-2-oxoethyl)-3-[(E)-(4-hydroxy-1-tritylpiperidin-3-ylidene)methyl]pyrazole-1-carboxylate is CCOC(=O)Cc1cc(/C=C2\CN(C(c3ccccc3)(c3ccccc3)c3ccccc3)CCC2O)nn1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 5-(2-ethoxy-2-oxoethyl)-3-[(E)-(4-hydroxy-1-tritylpiperidin-3-ylidene)methyl]pyrazole-1-carboxylate?
The InChIKey is SQNZDZSXLCILNJ-SLEBQGDGSA-N. The full InChI is InChI=1S/C37H41N3O5/c1-5-44-34(42)25-32-24-31(38-40(32)35(43)45-36(2,3)4)23-27-26-39(22-21-33(27)41)37(28-15-9-6-10-16-28,29-17-11-7-12-18-29)30-19-13-8-14-20-30/h6-20,23-24,33,41H,5,21-22,25-26H2,1-4H3/b27-23+.
What are the key properties of tert-butyl 5-(2-ethoxy-2-oxoethyl)-3-[(E)-(4-hydroxy-1-tritylpiperidin-3-ylidene)methyl]pyrazole-1-carboxylate?
tert-butyl 5-(2-ethoxy-2-oxoethyl)-3-[(E)-(4-hydroxy-1-tritylpiperidin-3-ylidene)methyl]pyrazole-1-carboxylate has a molecular weight of 607.75 g/mol, XLogP of 6.21, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(2-ethoxy-2-oxoethyl)-3-[(E)-(4-hydroxy-1-tritylpiperidin-3-ylidene)methyl]pyrazole-1-carboxylate is sourced from PubChem (CID 23138533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).