ethyl 2-[1-[(2Z)-2-(4-acetylsulfanylpiperidin-3-ylidene)ethyl]pyrazol-4-yl]acetate;2,2,2-trifluoroacetic acid

C18H24F3N3O5S — CID 87662638

IUPACethyl 2-[1-[(2Z)-2-(4-acetylsulfanylpiperidin-3-ylidene)ethyl]pyrazol-4-yl]acetate;2,2,2-trifluoroacetic acid
SMILESCCOC(=O)Cc1cnn(C/C=C2/CNCCC2SC(C)=O)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H23N3O3S.C2HF3O2/c1-3-22-16(21)8-13-9-18-19(11-13)7-5-14-10-17-6-4-15(14)23-12(2)20;3-2(4,5)1(6)7/h5,9,11,15,17H,3-4,6-8,10H2,1-2H3;(H,6,7)/b14-5-;
InChIKeyBXRAKXNZTLHLIN-MFGIPTIESA-N
MW451.47 g/mol
LogP2.19
Rot. Bonds6

About ethyl 2-[1-[(2Z)-2-(4-acetylsulfanylpiperidin-3-ylidene)ethyl]pyrazol-4-yl]acetate;2,2,2-trifluoroacetic acid

ethyl 2-[1-[(2Z)-2-(4-acetylsulfanylpiperidin-3-ylidene)ethyl]pyrazol-4-yl]acetate;2,2,2-trifluoroacetic acid (PubChem CID 87662638) has the molecular formula C18H24F3N3O5S and a molecular weight of 451.47 g/mol. Its IUPAC name is ethyl 2-[1-[(2Z)-2-(4-acetylsulfanylpiperidin-3-ylidene)ethyl]pyrazol-4-yl]acetate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Nameethyl 2-[1-[(2Z)-2-(4-acetylsulfanylpiperidin-3-ylidene)ethyl]pyrazol-4-yl]acetate;2,2,2-trifluoroacetic acid
PubChem CID87662638
Molecular FormulaC18H24F3N3O5S
Molecular Weight451.47 g/mol
Exact Mass451.14
IUPAC Nameethyl 2-[1-[(2Z)-2-(4-acetylsulfanylpiperidin-3-ylidene)ethyl]pyrazol-4-yl]acetate;2,2,2-trifluoroacetic acid
SMILESCCOC(=O)Cc1cnn(C/C=C2/CNCCC2SC(C)=O)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H23N3O3S.C2HF3O2/c1-3-22-16(21)8-13-9-18-19(11-13)7-5-14-10-17-6-4-15(14)23-12(2)20;3-2(4,5)1(6)7/h5,9,11,15,17H,3-4,6-8,10H2,1-2H3;(H,6,7)/b14-5-;
InChIKeyBXRAKXNZTLHLIN-MFGIPTIESA-N
XLogP2.19
TPSA110.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.47
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-[(2Z)-2-(4-acetylsulfanylpiperidin-3-ylidene)ethyl]pyrazol-4-yl]acetate;2,2,2-trifluoroacetic acid?
The IUPAC name of ethyl 2-[1-[(2Z)-2-(4-acetylsulfanylpiperidin-3-ylidene)ethyl]pyrazol-4-yl]acetate;2,2,2-trifluoroacetic acid (CID 87662638) is ethyl 2-[1-[(2Z)-2-(4-acetylsulfanylpiperidin-3-ylidene)ethyl]pyrazol-4-yl]acetate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for ethyl 2-[1-[(2Z)-2-(4-acetylsulfanylpiperidin-3-ylidene)ethyl]pyrazol-4-yl]acetate;2,2,2-trifluoroacetic acid?
The canonical SMILES for ethyl 2-[1-[(2Z)-2-(4-acetylsulfanylpiperidin-3-ylidene)ethyl]pyrazol-4-yl]acetate;2,2,2-trifluoroacetic acid is CCOC(=O)Cc1cnn(C/C=C2/CNCCC2SC(C)=O)c1.O=C(O)C(F)(F)F.
What is the InChIKey of ethyl 2-[1-[(2Z)-2-(4-acetylsulfanylpiperidin-3-ylidene)ethyl]pyrazol-4-yl]acetate;2,2,2-trifluoroacetic acid?
The InChIKey is BXRAKXNZTLHLIN-MFGIPTIESA-N. The full InChI is InChI=1S/C16H23N3O3S.C2HF3O2/c1-3-22-16(21)8-13-9-18-19(11-13)7-5-14-10-17-6-4-15(14)23-12(2)20;3-2(4,5)1(6)7/h5,9,11,15,17H,3-4,6-8,10H2,1-2H3;(H,6,7)/b14-5-;.
What are the key properties of ethyl 2-[1-[(2Z)-2-(4-acetylsulfanylpiperidin-3-ylidene)ethyl]pyrazol-4-yl]acetate;2,2,2-trifluoroacetic acid?
ethyl 2-[1-[(2Z)-2-(4-acetylsulfanylpiperidin-3-ylidene)ethyl]pyrazol-4-yl]acetate;2,2,2-trifluoroacetic acid has a molecular weight of 451.47 g/mol, XLogP of 2.19, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-[(2Z)-2-(4-acetylsulfanylpiperidin-3-ylidene)ethyl]pyrazol-4-yl]acetate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87662638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).