3-(3-ethyl-1-methylpyrazol-4-yl)-2-fluoro-3-hydroxypropanoic acid

C9H13FN2O3 — CID 112671104

IUPAC3-(3-ethyl-1-methylpyrazol-4-yl)-2-fluoro-3-hydroxypropanoic acid
SMILESCCc1nn(C)cc1C(O)C(F)C(=O)O
InChIInChI=1S/C9H13FN2O3/c1-3-6-5(4-12(2)11-6)8(13)7(10)9(14)15/h4,7-8,13H,3H2,1-2H3,(H,14,15)
InChIKeyGVGAPNQLYBJEJQ-UHFFFAOYSA-N
MW216.21 g/mol
LogP0.44
Rot. Bonds4

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

3-(3-ethyl-1-methylpyrazol-4-yl)-2-fluoro-3-hydroxypropanoic acid (PubChem CID 112671104) has the molecular formula C9H13FN2O3 and a molecular weight of 216.21 g/mol. Its IUPAC name is 3-(3-ethyl-1-methylpyrazol-4-yl)-2-fluoro-3-hydroxypropanoic acid.

Molecular Properties

Compound Name3-(3-ethyl-1-methylpyrazol-4-yl)-2-fluoro-3-hydroxypropanoic acid
PubChem CID112671104
Molecular FormulaC9H13FN2O3
Molecular Weight216.21 g/mol
Exact Mass216.09
IUPAC Name3-(3-ethyl-1-methylpyrazol-4-yl)-2-fluoro-3-hydroxypropanoic acid
SMILESCCc1nn(C)cc1C(O)C(F)C(=O)O
InChIInChI=1S/C9H13FN2O3/c1-3-6-5(4-12(2)11-6)8(13)7(10)9(14)15/h4,7-8,13H,3H2,1-2H3,(H,14,15)
InChIKeyGVGAPNQLYBJEJQ-UHFFFAOYSA-N
XLogP0.44
TPSA75.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.21
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1-ethyl-3-methyl-1H-pyrazol-4-yl)propanoic acid
CID 6485397
3-(1,5-dimethyl-1H-pyrazol-4-yl)propanoic acid
CID 19616562
3-(1,3-dimethyl-1H-pyrazol-4-yl)propanoic acid
CID 19621371
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-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]propanoic acid
CID 82662066
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

Frequently Asked Questions

What is the IUPAC name of 3-(3-ethyl-1-methylpyrazol-4-yl)-2-fluoro-3-hydroxypropanoic acid?
The IUPAC name of 3-(3-ethyl-1-methylpyrazol-4-yl)-2-fluoro-3-hydroxypropanoic acid (CID 112671104) is 3-(3-ethyl-1-methylpyrazol-4-yl)-2-fluoro-3-hydroxypropanoic acid.
What is the SMILES notation for 3-(3-ethyl-1-methylpyrazol-4-yl)-2-fluoro-3-hydroxypropanoic acid?
The canonical SMILES for 3-(3-ethyl-1-methylpyrazol-4-yl)-2-fluoro-3-hydroxypropanoic acid is CCc1nn(C)cc1C(O)C(F)C(=O)O.
What is the InChIKey of 3-(3-ethyl-1-methylpyrazol-4-yl)-2-fluoro-3-hydroxypropanoic acid?
The InChIKey is GVGAPNQLYBJEJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13FN2O3/c1-3-6-5(4-12(2)11-6)8(13)7(10)9(14)15/h4,7-8,13H,3H2,1-2H3,(H,14,15).
What are the key properties of 3-(3-ethyl-1-methylpyrazol-4-yl)-2-fluoro-3-hydroxypropanoic acid?
3-(3-ethyl-1-methylpyrazol-4-yl)-2-fluoro-3-hydroxypropanoic acid has a molecular weight of 216.21 g/mol, XLogP of 0.44, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethyl-1-methylpyrazol-4-yl)-2-fluoro-3-hydroxypropanoic acid is sourced from PubChem (CID 112671104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).