ethyl 3-[3-[(E)-[(4R)-4-acetylsulfanylpiperidin-3-ylidene]methyl]pyrazol-1-yl]propanoate

C16H23N3O3S — CID 87565785

IUPACethyl 3-[3-[(E)-[(4R)-4-acetylsulfanylpiperidin-3-ylidene]methyl]pyrazol-1-yl]propanoate
SMILESCCOC(=O)CCn1ccc(/C=C2\CNCC[C@H]2SC(C)=O)n1
InChIInChI=1S/C16H23N3O3S/c1-3-22-16(21)6-9-19-8-5-14(18-19)10-13-11-17-7-4-15(13)23-12(2)20/h5,8,10,15,17H,3-4,6-7,9,11H2,1-2H3/b13-10+/t15-/m1/s1
InChIKeyIMHLIKJAHTVMDF-NRMKIYEFSA-N
MW337.45 g/mol
LogP1.86
Rot. Bonds6

About ethyl 3-[3-[(E)-[(4R)-4-acetylsulfanylpiperidin-3-ylidene]methyl]pyrazol-1-yl]propanoate

ethyl 3-[3-[(E)-[(4R)-4-acetylsulfanylpiperidin-3-ylidene]methyl]pyrazol-1-yl]propanoate (PubChem CID 87565785) has the molecular formula C16H23N3O3S and a molecular weight of 337.45 g/mol. Its IUPAC name is ethyl 3-[3-[(E)-[(4R)-4-acetylsulfanylpiperidin-3-ylidene]methyl]pyrazol-1-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[3-[(E)-[(4R)-4-acetylsulfanylpiperidin-3-ylidene]methyl]pyrazol-1-yl]propanoate
PubChem CID87565785
Molecular FormulaC16H23N3O3S
Molecular Weight337.45 g/mol
Exact Mass337.15
IUPAC Nameethyl 3-[3-[(E)-[(4R)-4-acetylsulfanylpiperidin-3-ylidene]methyl]pyrazol-1-yl]propanoate
SMILESCCOC(=O)CCn1ccc(/C=C2\CNCC[C@H]2SC(C)=O)n1
InChIInChI=1S/C16H23N3O3S/c1-3-22-16(21)6-9-19-8-5-14(18-19)10-13-11-17-7-4-15(13)23-12(2)20/h5,8,10,15,17H,3-4,6-7,9,11H2,1-2H3/b13-10+/t15-/m1/s1
InChIKeyIMHLIKJAHTVMDF-NRMKIYEFSA-N
XLogP1.86
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.45
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze ethyl 3-[3-[(E)-[(4R)-4-acetylsulfanylpiperidin-3-ylidene]methyl]pyrazol-1-yl]propanoate 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-[3-[(E)-[(4S)-4-acetylsulfanylpiperidin-3-ylidene]methyl]pyrazol-1-yl]propanoate
CID 87565704
ethyl 3-[3-[[(4R)-4-acetylsulfanylpiperidin-3-ylidene]methyl]pyrazol-1-yl]propanoate
CID 173108881
S-[3-[(1-methylpyrazol-3-yl)methylidene]piperidin-4-yl] ethanethioate
CID 173109103
ethyl 3-[3-(piperidin-3-ylidenemethyl)pyrazol-1-yl]propanoate
CID 141119346
S-[(3E)-3-[(1-methylpyrazol-3-yl)methylidene]piperidin-4-yl] ethanethioate;2,2,2-trifluoroacetic acid
CID 87566911
ethyl 4-[5-[(E)-(4-acetylsulfanylpiperidin-3-ylidene)methyl]tetrazol-1-yl]butanoate
CID 150220157
ethyl 3-[3-[(E)-[(4S)-4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]pyrazol-1-yl]propanoate
CID 87565714
ethyl 3-[3-[(Z)-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]pyrazol-1-yl]propanoate;hydrochloride
CID 87568194
ethyl 5-[5-[(E)-(4-acetylsulfanylpiperidin-3-ylidene)methyl]triazol-1-yl]pentanoate;2,2,2-trifluoroacetic acid
CID 23138653
ethyl 5-[3-(piperidin-3-ylidenemethyl)pyrazol-1-yl]pentanoate
CID 141119281
S-[(3E)-3-(1,2-oxazol-3-ylmethylidene)piperidin-4-yl] ethanethioate
CID 87565889
ethyl 4-[4-[(2E)-2-(4-acetylsulfanylpiperidin-3-ylidene)ethyl]-3-oxopiperazin-1-yl]butanoate
CID 87661572

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-[(E)-[(4R)-4-acetylsulfanylpiperidin-3-ylidene]methyl]pyrazol-1-yl]propanoate?
The IUPAC name of ethyl 3-[3-[(E)-[(4R)-4-acetylsulfanylpiperidin-3-ylidene]methyl]pyrazol-1-yl]propanoate (CID 87565785) is ethyl 3-[3-[(E)-[(4R)-4-acetylsulfanylpiperidin-3-ylidene]methyl]pyrazol-1-yl]propanoate.
What is the SMILES notation for ethyl 3-[3-[(E)-[(4R)-4-acetylsulfanylpiperidin-3-ylidene]methyl]pyrazol-1-yl]propanoate?
The canonical SMILES for ethyl 3-[3-[(E)-[(4R)-4-acetylsulfanylpiperidin-3-ylidene]methyl]pyrazol-1-yl]propanoate is CCOC(=O)CCn1ccc(/C=C2\CNCC[C@H]2SC(C)=O)n1.
What is the InChIKey of ethyl 3-[3-[(E)-[(4R)-4-acetylsulfanylpiperidin-3-ylidene]methyl]pyrazol-1-yl]propanoate?
The InChIKey is IMHLIKJAHTVMDF-NRMKIYEFSA-N. The full InChI is InChI=1S/C16H23N3O3S/c1-3-22-16(21)6-9-19-8-5-14(18-19)10-13-11-17-7-4-15(13)23-12(2)20/h5,8,10,15,17H,3-4,6-7,9,11H2,1-2H3/b13-10+/t15-/m1/s1.
What are the key properties of ethyl 3-[3-[(E)-[(4R)-4-acetylsulfanylpiperidin-3-ylidene]methyl]pyrazol-1-yl]propanoate?
ethyl 3-[3-[(E)-[(4R)-4-acetylsulfanylpiperidin-3-ylidene]methyl]pyrazol-1-yl]propanoate has a molecular weight of 337.45 g/mol, XLogP of 1.86, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-[(E)-[(4R)-4-acetylsulfanylpiperidin-3-ylidene]methyl]pyrazol-1-yl]propanoate is sourced from PubChem (CID 87565785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).