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

C35H37N3O3S — CID 91266641

IUPACethyl 2-[1-[2-(4-acetylsulfanyl-1-tritylpiperidin-3-ylidene)ethyl]pyrazol-4-yl]acetate
SMILESCCOC(=O)Cc1cnn(CC=C2CN(C(c3ccccc3)(c3ccccc3)c3ccccc3)CCC2SC(C)=O)c1
InChIInChI=1S/C35H37N3O3S/c1-3-41-34(40)23-28-24-36-38(25-28)22-19-29-26-37(21-20-33(29)42-27(2)39)35(30-13-7-4-8-14-30,31-15-9-5-10-16-31)32-17-11-6-12-18-32/h4-19,24-25,33H,3,20-23,26H2,1-2H3
InChIKeyMNRPSNYHYFKZHJ-UHFFFAOYSA-N
MW579.77 g/mol
LogP6.26
Rot. Bonds10

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

ethyl 2-[1-[2-(4-acetylsulfanyl-1-tritylpiperidin-3-ylidene)ethyl]pyrazol-4-yl]acetate (PubChem CID 91266641) has the molecular formula C35H37N3O3S and a molecular weight of 579.77 g/mol. Its IUPAC name is ethyl 2-[1-[2-(4-acetylsulfanyl-1-tritylpiperidin-3-ylidene)ethyl]pyrazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[1-[2-(4-acetylsulfanyl-1-tritylpiperidin-3-ylidene)ethyl]pyrazol-4-yl]acetate
PubChem CID91266641
Molecular FormulaC35H37N3O3S
Molecular Weight579.77 g/mol
Exact Mass579.26
IUPAC Nameethyl 2-[1-[2-(4-acetylsulfanyl-1-tritylpiperidin-3-ylidene)ethyl]pyrazol-4-yl]acetate
SMILESCCOC(=O)Cc1cnn(CC=C2CN(C(c3ccccc3)(c3ccccc3)c3ccccc3)CCC2SC(C)=O)c1
InChIInChI=1S/C35H37N3O3S/c1-3-41-34(40)23-28-24-36-38(25-28)22-19-29-26-37(21-20-33(29)42-27(2)39)35(30-13-7-4-8-14-30,31-15-9-5-10-16-31)32-17-11-6-12-18-32/h4-19,24-25,33H,3,20-23,26H2,1-2H3
InChIKeyMNRPSNYHYFKZHJ-UHFFFAOYSA-N
XLogP6.26
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.77
LogP ≤ 56.26
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'}

Analyze ethyl 2-[1-[2-(4-acetylsulfanyl-1-tritylpiperidin-3-ylidene)ethyl]pyrazol-4-yl]acetate 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

ethyl 3-[1-[(2Z)-2-(4-acetylsulfanyl-1-tritylpiperidin-3-ylidene)ethyl]pyrazol-4-yl]propanoate
CID 87661998
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
ethyl 2-[1-[(2Z)-2-(4-acetylsulfanylpiperidin-3-ylidene)ethyl]pyrazol-4-yl]acetate;2,2,2-trifluoroacetic acid
CID 87662638
S-[3-(pyridin-4-ylmethylidene)-1-tritylpiperidin-4-yl] ethanethioate
CID 90905693
ethyl 2-[4-[(Z)-(4-hydroxy-1-tritylpiperidin-3-ylidene)methyl]pyrazol-1-yl]acetate
CID 68766794
S-[3-(pyridin-3-ylmethylidene)-1-tritylpiperidin-4-yl] ethanethioate
CID 90831372
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 5-[(Z)-(4-acetylsulfanyl-1-tritylpiperidin-3-ylidene)methyl]-3-[(4-methoxyphenyl)methyl]triazole-4-carboxylate
CID 23139056
ethyl 4-[4-[(E)-(4-hydroxy-1-tritylpiperidin-3-ylidene)methyl]pyrazol-1-yl]butanoate;hydrochloride
CID 162313785
ethyl 1-[(2Z)-2-(4-hydroxy-1-tritylpiperidin-3-ylidene)ethyl]piperidine-4-carboxylate
CID 69024208

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-[2-(4-acetylsulfanyl-1-tritylpiperidin-3-ylidene)ethyl]pyrazol-4-yl]acetate?
The IUPAC name of ethyl 2-[1-[2-(4-acetylsulfanyl-1-tritylpiperidin-3-ylidene)ethyl]pyrazol-4-yl]acetate (CID 91266641) is ethyl 2-[1-[2-(4-acetylsulfanyl-1-tritylpiperidin-3-ylidene)ethyl]pyrazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[1-[2-(4-acetylsulfanyl-1-tritylpiperidin-3-ylidene)ethyl]pyrazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[1-[2-(4-acetylsulfanyl-1-tritylpiperidin-3-ylidene)ethyl]pyrazol-4-yl]acetate is CCOC(=O)Cc1cnn(CC=C2CN(C(c3ccccc3)(c3ccccc3)c3ccccc3)CCC2SC(C)=O)c1.
What is the InChIKey of ethyl 2-[1-[2-(4-acetylsulfanyl-1-tritylpiperidin-3-ylidene)ethyl]pyrazol-4-yl]acetate?
The InChIKey is MNRPSNYHYFKZHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37N3O3S/c1-3-41-34(40)23-28-24-36-38(25-28)22-19-29-26-37(21-20-33(29)42-27(2)39)35(30-13-7-4-8-14-30,31-15-9-5-10-16-31)32-17-11-6-12-18-32/h4-19,24-25,33H,3,20-23,26H2,1-2H3.
What are the key properties of ethyl 2-[1-[2-(4-acetylsulfanyl-1-tritylpiperidin-3-ylidene)ethyl]pyrazol-4-yl]acetate?
ethyl 2-[1-[2-(4-acetylsulfanyl-1-tritylpiperidin-3-ylidene)ethyl]pyrazol-4-yl]acetate has a molecular weight of 579.77 g/mol, XLogP of 6.26, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-[2-(4-acetylsulfanyl-1-tritylpiperidin-3-ylidene)ethyl]pyrazol-4-yl]acetate is sourced from PubChem (CID 91266641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).