ethyl 3-[1-[(2Z)-2-(4-acetylsulfanyl-1-tritylpiperidin-3-ylidene)ethyl]pyrazol-4-yl]propanoate

C36H39N3O3S — CID 87661998

IUPACethyl 3-[1-[(2Z)-2-(4-acetylsulfanyl-1-tritylpiperidin-3-ylidene)ethyl]pyrazol-4-yl]propanoate
SMILESCCOC(=O)CCc1cnn(C/C=C2/CN(C(c3ccccc3)(c3ccccc3)c3ccccc3)CCC2SC(C)=O)c1
InChIInChI=1S/C36H39N3O3S/c1-3-42-35(41)20-19-29-25-37-39(26-29)24-21-30-27-38(23-22-34(30)43-28(2)40)36(31-13-7-4-8-14-31,32-15-9-5-10-16-32)33-17-11-6-12-18-33/h4-18,21,25-26,34H,3,19-20,22-24,27H2,1-2H3/b30-21-
InChIKeyQXUYNIDCPASGHI-OFWBYEQRSA-N
MW593.79 g/mol
LogP6.65
Rot. Bonds11

About ethyl 3-[1-[(2Z)-2-(4-acetylsulfanyl-1-tritylpiperidin-3-ylidene)ethyl]pyrazol-4-yl]propanoate

ethyl 3-[1-[(2Z)-2-(4-acetylsulfanyl-1-tritylpiperidin-3-ylidene)ethyl]pyrazol-4-yl]propanoate (PubChem CID 87661998) has the molecular formula C36H39N3O3S and a molecular weight of 593.79 g/mol. Its IUPAC name is ethyl 3-[1-[(2Z)-2-(4-acetylsulfanyl-1-tritylpiperidin-3-ylidene)ethyl]pyrazol-4-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[1-[(2Z)-2-(4-acetylsulfanyl-1-tritylpiperidin-3-ylidene)ethyl]pyrazol-4-yl]propanoate
PubChem CID87661998
Molecular FormulaC36H39N3O3S
Molecular Weight593.79 g/mol
Exact Mass593.27
IUPAC Nameethyl 3-[1-[(2Z)-2-(4-acetylsulfanyl-1-tritylpiperidin-3-ylidene)ethyl]pyrazol-4-yl]propanoate
SMILESCCOC(=O)CCc1cnn(C/C=C2/CN(C(c3ccccc3)(c3ccccc3)c3ccccc3)CCC2SC(C)=O)c1
InChIInChI=1S/C36H39N3O3S/c1-3-42-35(41)20-19-29-25-37-39(26-29)24-21-30-27-38(23-22-34(30)43-28(2)40)36(31-13-7-4-8-14-31,32-15-9-5-10-16-32)33-17-11-6-12-18-33/h4-18,21,25-26,34H,3,19-20,22-24,27H2,1-2H3/b30-21-
InChIKeyQXUYNIDCPASGHI-OFWBYEQRSA-N
XLogP6.65
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.79
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[1-[2-(4-acetylsulfanyl-1-tritylpiperidin-3-ylidene)ethyl]pyrazol-4-yl]acetate
CID 91266641
ethyl 1-[2-(4-acetylsulfanyl-1-tritylpiperidin-3-ylidene)ethyl]pyrazole-4-carboxylate
CID 91456641
ethyl 3-[1-[(2E)-2-[4-[tert-butyl(dimethyl)silyl]oxy-1-tritylpiperidin-3-ylidene]ethyl]pyrazol-4-yl]propanoate
CID 69025031
S-[3-(pyridin-4-ylmethylidene)-1-tritylpiperidin-4-yl] ethanethioate
CID 90905693
ethyl 4-[4-[(E)-(4-hydroxy-1-tritylpiperidin-3-ylidene)methyl]pyrazol-1-yl]butanoate;hydrochloride
CID 162313785
ethyl 5-[(Z)-(4-acetylsulfanyl-1-tritylpiperidin-3-ylidene)methyl]-3-[(4-methoxyphenyl)methyl]triazole-4-carboxylate
CID 23139056
ethyl 2-[4-[(Z)-(4-hydroxy-1-tritylpiperidin-3-ylidene)methyl]pyrazol-1-yl]acetate
CID 68766794
methyl 2-[4-[(E)-(4-acetylsulfanyl-1-tritylpiperidin-3-ylidene)methyl]triazol-1-yl]acetate
CID 86609443
S-[3-(1,3-oxazol-2-ylmethylidene)-1-tritylpiperidin-4-yl] ethanethioate
CID 90746473
ethyl 3-[1-[(2Z)-2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]ethyl]pyrazol-4-yl]propanoate;hydrochloride
CID 87661738
ethyl 1-[(2Z)-2-(4-hydroxy-1-tritylpiperidin-3-ylidene)ethyl]piperidine-4-carboxylate
CID 69024208
tert-butyl 3-[(E)-(4-acetylsulfanyl-1-tritylpiperidin-3-ylidene)methyl]pyrazole-1-carboxylate
CID 86609408

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[1-[(2Z)-2-(4-acetylsulfanyl-1-tritylpiperidin-3-ylidene)ethyl]pyrazol-4-yl]propanoate?
The IUPAC name of ethyl 3-[1-[(2Z)-2-(4-acetylsulfanyl-1-tritylpiperidin-3-ylidene)ethyl]pyrazol-4-yl]propanoate (CID 87661998) is ethyl 3-[1-[(2Z)-2-(4-acetylsulfanyl-1-tritylpiperidin-3-ylidene)ethyl]pyrazol-4-yl]propanoate.
What is the SMILES notation for ethyl 3-[1-[(2Z)-2-(4-acetylsulfanyl-1-tritylpiperidin-3-ylidene)ethyl]pyrazol-4-yl]propanoate?
The canonical SMILES for ethyl 3-[1-[(2Z)-2-(4-acetylsulfanyl-1-tritylpiperidin-3-ylidene)ethyl]pyrazol-4-yl]propanoate is CCOC(=O)CCc1cnn(C/C=C2/CN(C(c3ccccc3)(c3ccccc3)c3ccccc3)CCC2SC(C)=O)c1.
What is the InChIKey of ethyl 3-[1-[(2Z)-2-(4-acetylsulfanyl-1-tritylpiperidin-3-ylidene)ethyl]pyrazol-4-yl]propanoate?
The InChIKey is QXUYNIDCPASGHI-OFWBYEQRSA-N. The full InChI is InChI=1S/C36H39N3O3S/c1-3-42-35(41)20-19-29-25-37-39(26-29)24-21-30-27-38(23-22-34(30)43-28(2)40)36(31-13-7-4-8-14-31,32-15-9-5-10-16-32)33-17-11-6-12-18-33/h4-18,21,25-26,34H,3,19-20,22-24,27H2,1-2H3/b30-21-.
What are the key properties of ethyl 3-[1-[(2Z)-2-(4-acetylsulfanyl-1-tritylpiperidin-3-ylidene)ethyl]pyrazol-4-yl]propanoate?
ethyl 3-[1-[(2Z)-2-(4-acetylsulfanyl-1-tritylpiperidin-3-ylidene)ethyl]pyrazol-4-yl]propanoate has a molecular weight of 593.79 g/mol, XLogP of 6.65, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[1-[(2Z)-2-(4-acetylsulfanyl-1-tritylpiperidin-3-ylidene)ethyl]pyrazol-4-yl]propanoate is sourced from PubChem (CID 87661998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).