ethyl 2-fluoro-3-hydroxy-3-(1-phenylpyrazol-4-yl)propanoate

C14H15FN2O3 — CID 79367477

IUPACethyl 2-fluoro-3-hydroxy-3-(1-phenylpyrazol-4-yl)propanoate
SMILESCCOC(=O)C(F)C(O)c1cnn(-c2ccccc2)c1
InChIInChI=1S/C14H15FN2O3/c1-2-20-14(19)12(15)13(18)10-8-16-17(9-10)11-6-4-3-5-7-11/h3-9,12-13,18H,2H2,1H3
InChIKeyMDBSFKTZOFRRFE-UHFFFAOYSA-N
MW278.28 g/mol
LogP1.81
Rot. Bonds5

About ethyl 2-fluoro-3-hydroxy-3-(1-phenylpyrazol-4-yl)propanoate

ethyl 2-fluoro-3-hydroxy-3-(1-phenylpyrazol-4-yl)propanoate (PubChem CID 79367477) has the molecular formula C14H15FN2O3 and a molecular weight of 278.28 g/mol. Its IUPAC name is ethyl 2-fluoro-3-hydroxy-3-(1-phenylpyrazol-4-yl)propanoate.

Molecular Properties

Compound Nameethyl 2-fluoro-3-hydroxy-3-(1-phenylpyrazol-4-yl)propanoate
PubChem CID79367477
Molecular FormulaC14H15FN2O3
Molecular Weight278.28 g/mol
Exact Mass278.11
IUPAC Nameethyl 2-fluoro-3-hydroxy-3-(1-phenylpyrazol-4-yl)propanoate
SMILESCCOC(=O)C(F)C(O)c1cnn(-c2ccccc2)c1
InChIInChI=1S/C14H15FN2O3/c1-2-20-14(19)12(15)13(18)10-8-16-17(9-10)11-6-4-3-5-7-11/h3-9,12-13,18H,2H2,1H3
InChIKeyMDBSFKTZOFRRFE-UHFFFAOYSA-N
XLogP1.81
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.28
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-fluoro-3-hydroxy-3-(1-phenylpyrazol-4-yl)propanoic acid
CID 79367084
ethyl (2S,3S)-2-fluoro-3-hydroxy-3-phenylpropanoate
CID 11333326
ethyl 4-amino-4-(1-phenylpyrazol-4-yl)butanoate
CID 60861163
ethyl 2,3-dihydroxy-3-[1-(2-methylphenyl)pyrazol-4-yl]propanoate
CID 171867487
2-[hydroxy-(1-phenylpyrazol-4-yl)methyl]pentanenitrile
CID 79412762
ethyl (3R)-2-fluoro-3-hydroxy-3-(3-methylphenyl)propanoate
CID 23236665
(1-phenylpyrazol-4-yl)methanediol
CID 70397428
methyl (3R)-3-amino-3-(1-phenylpyrazol-4-yl)propanoate
CID 29059511
ethyl (2R,3S)-2-fluoro-3-phenylbutanoate
CID 102075314
ethyl (2R,3R)-2-fluoro-3-phenylbutanoate
CID 102075316
2,2-difluoro-3-hydroxy-3-(1-phenylpyrazol-4-yl)propanoic acid
CID 62398863
2-(3-hydroxybutan-2-yloxy)-2-(1-phenylpyrazol-4-yl)acetic acid
CID 103377817

Frequently Asked Questions

What is the IUPAC name of ethyl 2-fluoro-3-hydroxy-3-(1-phenylpyrazol-4-yl)propanoate?
The IUPAC name of ethyl 2-fluoro-3-hydroxy-3-(1-phenylpyrazol-4-yl)propanoate (CID 79367477) is ethyl 2-fluoro-3-hydroxy-3-(1-phenylpyrazol-4-yl)propanoate.
What is the SMILES notation for ethyl 2-fluoro-3-hydroxy-3-(1-phenylpyrazol-4-yl)propanoate?
The canonical SMILES for ethyl 2-fluoro-3-hydroxy-3-(1-phenylpyrazol-4-yl)propanoate is CCOC(=O)C(F)C(O)c1cnn(-c2ccccc2)c1.
What is the InChIKey of ethyl 2-fluoro-3-hydroxy-3-(1-phenylpyrazol-4-yl)propanoate?
The InChIKey is MDBSFKTZOFRRFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN2O3/c1-2-20-14(19)12(15)13(18)10-8-16-17(9-10)11-6-4-3-5-7-11/h3-9,12-13,18H,2H2,1H3.
What are the key properties of ethyl 2-fluoro-3-hydroxy-3-(1-phenylpyrazol-4-yl)propanoate?
ethyl 2-fluoro-3-hydroxy-3-(1-phenylpyrazol-4-yl)propanoate has a molecular weight of 278.28 g/mol, XLogP of 1.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-fluoro-3-hydroxy-3-(1-phenylpyrazol-4-yl)propanoate is sourced from PubChem (CID 79367477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).