ethyl 3-(3-ethyl-1-methylpyrazol-4-yl)-2-fluoro-3-hydroxypropanoate

C11H17FN2O3 — CID 112671105

IUPACethyl 3-(3-ethyl-1-methylpyrazol-4-yl)-2-fluoro-3-hydroxypropanoate
SMILESCCOC(=O)C(F)C(O)c1cn(C)nc1CC
InChIInChI=1S/C11H17FN2O3/c1-4-8-7(6-14(3)13-8)10(15)9(12)11(16)17-5-2/h6,9-10,15H,4-5H2,1-3H3
InChIKeyZRMREQXLXKBYLI-UHFFFAOYSA-N
MW244.27 g/mol
LogP0.92
Rot. Bonds5

About ethyl 3-(3-ethyl-1-methylpyrazol-4-yl)-2-fluoro-3-hydroxypropanoate

ethyl 3-(3-ethyl-1-methylpyrazol-4-yl)-2-fluoro-3-hydroxypropanoate (PubChem CID 112671105) has the molecular formula C11H17FN2O3 and a molecular weight of 244.27 g/mol. Its IUPAC name is ethyl 3-(3-ethyl-1-methylpyrazol-4-yl)-2-fluoro-3-hydroxypropanoate.

Molecular Properties

Compound Nameethyl 3-(3-ethyl-1-methylpyrazol-4-yl)-2-fluoro-3-hydroxypropanoate
PubChem CID112671105
Molecular FormulaC11H17FN2O3
Molecular Weight244.27 g/mol
Exact Mass244.12
IUPAC Nameethyl 3-(3-ethyl-1-methylpyrazol-4-yl)-2-fluoro-3-hydroxypropanoate
SMILESCCOC(=O)C(F)C(O)c1cn(C)nc1CC
InChIInChI=1S/C11H17FN2O3/c1-4-8-7(6-14(3)13-8)10(15)9(12)11(16)17-5-2/h6,9-10,15H,4-5H2,1-3H3
InChIKeyZRMREQXLXKBYLI-UHFFFAOYSA-N
XLogP0.92
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.27
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (1S,2R,4S)-4-[4-(1-hydroxyethyl)-5-(trifluoromethyl)pyrazol-1-yl]-2-methylcyclohexane-1-carboxylate
CID 144910825
Ethyl 3-(1,5-dimethylpyrazol-4-yl)-2,2-difluoro-3-hydroxypropanoate
CID 79583861
3-(1,5-Dimethylpyrazol-4-yl)-2,2-difluoro-3-hydroxypropanoic acid
CID 79584138
3-(1,5-Dimethylpyrazol-4-yl)-2-fluoro-3-hydroxypropanoic acid
CID 79584325
Ethyl 3-(1,5-dimethylpyrazol-4-yl)-2-fluoro-3-hydroxypropanoate
CID 79584326
3-(1,5-Dimethylpyrazol-4-yl)-2-fluoropropanoic acid
CID 81358823
3-(1,3-Dimethylpyrazol-4-yl)-2-fluoropropanoic acid
CID 83089300
3-(3-Tert-butyl-1-methylpyrazol-4-yl)-2-fluoropropanoic acid
CID 83089381
Ethyl 3-(1,3-dimethylpyrazol-4-yl)-2,2-difluoro-3-hydroxypropanoate
CID 83094312
Ethyl 3-(3-tert-butyl-1-methylpyrazol-4-yl)-2,2-difluoro-3-hydroxypropanoate
CID 83094403
3-(1,3-Dimethylpyrazol-4-yl)-2,2-difluoro-3-hydroxypropanoic acid
CID 83094861
3-(3-Tert-butyl-1-methylpyrazol-4-yl)-2,2-difluoro-3-hydroxypropanoic acid
CID 83094959

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-ethyl-1-methylpyrazol-4-yl)-2-fluoro-3-hydroxypropanoate?
The IUPAC name of ethyl 3-(3-ethyl-1-methylpyrazol-4-yl)-2-fluoro-3-hydroxypropanoate (CID 112671105) is ethyl 3-(3-ethyl-1-methylpyrazol-4-yl)-2-fluoro-3-hydroxypropanoate.
What is the SMILES notation for ethyl 3-(3-ethyl-1-methylpyrazol-4-yl)-2-fluoro-3-hydroxypropanoate?
The canonical SMILES for ethyl 3-(3-ethyl-1-methylpyrazol-4-yl)-2-fluoro-3-hydroxypropanoate is CCOC(=O)C(F)C(O)c1cn(C)nc1CC.
What is the InChIKey of ethyl 3-(3-ethyl-1-methylpyrazol-4-yl)-2-fluoro-3-hydroxypropanoate?
The InChIKey is ZRMREQXLXKBYLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17FN2O3/c1-4-8-7(6-14(3)13-8)10(15)9(12)11(16)17-5-2/h6,9-10,15H,4-5H2,1-3H3.
What are the key properties of ethyl 3-(3-ethyl-1-methylpyrazol-4-yl)-2-fluoro-3-hydroxypropanoate?
ethyl 3-(3-ethyl-1-methylpyrazol-4-yl)-2-fluoro-3-hydroxypropanoate has a molecular weight of 244.27 g/mol, XLogP of 0.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-ethyl-1-methylpyrazol-4-yl)-2-fluoro-3-hydroxypropanoate is sourced from PubChem (CID 112671105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).