ethyl 1-[2-(4-acetylsulfanyl-1-tritylpiperidin-3-ylidene)ethyl]pyrazole-4-carboxylate

C34H35N3O3S — CID 91456641

IUPACethyl 1-[2-(4-acetylsulfanyl-1-tritylpiperidin-3-ylidene)ethyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(CC=C2CN(C(c3ccccc3)(c3ccccc3)c3ccccc3)CCC2SC(C)=O)c1
InChIInChI=1S/C34H35N3O3S/c1-3-40-33(39)28-23-35-37(25-28)22-19-27-24-36(21-20-32(27)41-26(2)38)34(29-13-7-4-8-14-29,30-15-9-5-10-16-30)31-17-11-6-12-18-31/h4-19,23,25,32H,3,20-22,24H2,1-2H3
InChIKeyQZOWNXZNOAGLAW-UHFFFAOYSA-N
MW565.74 g/mol
LogP6.33
Rot. Bonds9

About ethyl 1-[2-(4-acetylsulfanyl-1-tritylpiperidin-3-ylidene)ethyl]pyrazole-4-carboxylate

ethyl 1-[2-(4-acetylsulfanyl-1-tritylpiperidin-3-ylidene)ethyl]pyrazole-4-carboxylate (PubChem CID 91456641) has the molecular formula C34H35N3O3S and a molecular weight of 565.74 g/mol. Its IUPAC name is ethyl 1-[2-(4-acetylsulfanyl-1-tritylpiperidin-3-ylidene)ethyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-(4-acetylsulfanyl-1-tritylpiperidin-3-ylidene)ethyl]pyrazole-4-carboxylate
PubChem CID91456641
Molecular FormulaC34H35N3O3S
Molecular Weight565.74 g/mol
Exact Mass565.24
IUPAC Nameethyl 1-[2-(4-acetylsulfanyl-1-tritylpiperidin-3-ylidene)ethyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(CC=C2CN(C(c3ccccc3)(c3ccccc3)c3ccccc3)CCC2SC(C)=O)c1
InChIInChI=1S/C34H35N3O3S/c1-3-40-33(39)28-23-35-37(25-28)22-19-27-24-36(21-20-32(27)41-26(2)38)34(29-13-7-4-8-14-29,30-15-9-5-10-16-30)31-17-11-6-12-18-31/h4-19,23,25,32H,3,20-22,24H2,1-2H3
InChIKeyQZOWNXZNOAGLAW-UHFFFAOYSA-N
XLogP6.33
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.74
LogP ≤ 56.33
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 3-[1-[(2Z)-2-(4-acetylsulfanyl-1-tritylpiperidin-3-ylidene)ethyl]pyrazol-4-yl]propanoate
CID 87661998
ethyl 5-[(Z)-(4-acetylsulfanyl-1-tritylpiperidin-3-ylidene)methyl]-3-[(4-methoxyphenyl)methyl]triazole-4-carboxylate
CID 23139056
ethyl 3-[1-[(2E)-2-[4-[tert-butyl(dimethyl)silyl]oxy-1-tritylpiperidin-3-ylidene]ethyl]pyrazol-4-yl]propanoate
CID 69025031
S-[3-(1,3-oxazol-2-ylmethylidene)-1-tritylpiperidin-4-yl] ethanethioate
CID 90746473
ethyl 2-[4-[(Z)-(4-hydroxy-1-tritylpiperidin-3-ylidene)methyl]pyrazol-1-yl]acetate
CID 68766794
ethyl 1-[(2Z)-2-(4-hydroxy-1-tritylpiperidin-3-ylidene)ethyl]piperidine-4-carboxylate
CID 69024208
ethyl 4-[4-[(E)-(4-hydroxy-1-tritylpiperidin-3-ylidene)methyl]pyrazol-1-yl]butanoate;hydrochloride
CID 162313785
ethyl (2Z)-2-[4-[tert-butyl(dimethyl)silyl]oxy-1-tritylpiperidin-3-ylidene]acetate
CID 68768815
ethyl 1-[(1-benzylpiperidin-4-yl)methyl]pyrazole-4-carboxylate
CID 66570485
ethyl 1-[(2Z)-2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]ethyl]pyrazole-4-carboxylate
CID 87661813
S-[(3Z)-3-[[1-(1,3-thiazol-4-ylmethyl)pyrazol-3-yl]methylidene]-1-tritylpiperidin-4-yl] ethanethioate
CID 23138893
ethyl 2-(4-methylsulfonyloxy-1-tritylpiperidin-3-ylidene)acetate
CID 91388825

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(4-acetylsulfanyl-1-tritylpiperidin-3-ylidene)ethyl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[2-(4-acetylsulfanyl-1-tritylpiperidin-3-ylidene)ethyl]pyrazole-4-carboxylate (CID 91456641) is ethyl 1-[2-(4-acetylsulfanyl-1-tritylpiperidin-3-ylidene)ethyl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-(4-acetylsulfanyl-1-tritylpiperidin-3-ylidene)ethyl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[2-(4-acetylsulfanyl-1-tritylpiperidin-3-ylidene)ethyl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(CC=C2CN(C(c3ccccc3)(c3ccccc3)c3ccccc3)CCC2SC(C)=O)c1.
What is the InChIKey of ethyl 1-[2-(4-acetylsulfanyl-1-tritylpiperidin-3-ylidene)ethyl]pyrazole-4-carboxylate?
The InChIKey is QZOWNXZNOAGLAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35N3O3S/c1-3-40-33(39)28-23-35-37(25-28)22-19-27-24-36(21-20-32(27)41-26(2)38)34(29-13-7-4-8-14-29,30-15-9-5-10-16-30)31-17-11-6-12-18-31/h4-19,23,25,32H,3,20-22,24H2,1-2H3.
What are the key properties of ethyl 1-[2-(4-acetylsulfanyl-1-tritylpiperidin-3-ylidene)ethyl]pyrazole-4-carboxylate?
ethyl 1-[2-(4-acetylsulfanyl-1-tritylpiperidin-3-ylidene)ethyl]pyrazole-4-carboxylate has a molecular weight of 565.74 g/mol, XLogP of 6.33, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-(4-acetylsulfanyl-1-tritylpiperidin-3-ylidene)ethyl]pyrazole-4-carboxylate is sourced from PubChem (CID 91456641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).