ethyl 2-fluoro-2-(4-phenylpyrazol-1-yl)acetate

C13H13FN2O2 — CID 81298287

IUPACethyl 2-fluoro-2-(4-phenylpyrazol-1-yl)acetate
SMILESCCOC(=O)C(F)n1cc(-c2ccccc2)cn1
InChIInChI=1S/C13H13FN2O2/c1-2-18-13(17)12(14)16-9-11(8-15-16)10-6-4-3-5-7-10/h3-9,12H,2H2,1H3
InChIKeyHCDFBMZVSKCCRH-UHFFFAOYSA-N
MW248.26 g/mol
LogP2.58
Rot. Bonds4

About ethyl 2-fluoro-2-(4-phenylpyrazol-1-yl)acetate

ethyl 2-fluoro-2-(4-phenylpyrazol-1-yl)acetate (PubChem CID 81298287) has the molecular formula C13H13FN2O2 and a molecular weight of 248.26 g/mol. Its IUPAC name is ethyl 2-fluoro-2-(4-phenylpyrazol-1-yl)acetate.

Molecular Properties

Compound Nameethyl 2-fluoro-2-(4-phenylpyrazol-1-yl)acetate
PubChem CID81298287
Molecular FormulaC13H13FN2O2
Molecular Weight248.26 g/mol
Exact Mass248.10
IUPAC Nameethyl 2-fluoro-2-(4-phenylpyrazol-1-yl)acetate
SMILESCCOC(=O)C(F)n1cc(-c2ccccc2)cn1
InChIInChI=1S/C13H13FN2O2/c1-2-18-13(17)12(14)16-9-11(8-15-16)10-6-4-3-5-7-10/h3-9,12H,2H2,1H3
InChIKeyHCDFBMZVSKCCRH-UHFFFAOYSA-N
XLogP2.58
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.26
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-(4-phenylpyrazol-1-yl)pentanoate
CID 83037837
(2S)-2-(4-phenylpyrazol-1-yl)-N-propylpropanamide
CID 100830723
ethyl 2-fluoro-2-(4-phenylphenyl)acetate
CID 21405824
4-(4-phenylpyrazol-1-yl)pentanoic acid
CID 62772191
3,3,3-trifluoro-2-(4-phenylpyrazol-1-yl)propan-1-amine
CID 62771307
ethyl (3S)-3-amino-2-fluoro-3-(4-phenylphenyl)propanoate
CID 171249187
methyl 2-(ethylamino)-3-(4-phenylpyrazol-1-yl)propanoate
CID 62771523
(2R)-N-(4-methylphenyl)-2-(4-phenylpyrazol-1-yl)propanamide
CID 124938415
N'-hydroxy-3-(4-phenylpyrazol-1-yl)butanimidamide
CID 76948885
ethyl 2-fluoro-2-(6-oxopyridazin-1-yl)acetate
CID 81296975
1-(difluoromethyl)-4-(4-methylphenyl)pyrazole
CID 121385898
ethyl 2-fluoro-3-hydroxy-3-(1-phenylpyrazol-4-yl)propanoate
CID 79367477

Frequently Asked Questions

What is the IUPAC name of ethyl 2-fluoro-2-(4-phenylpyrazol-1-yl)acetate?
The IUPAC name of ethyl 2-fluoro-2-(4-phenylpyrazol-1-yl)acetate (CID 81298287) is ethyl 2-fluoro-2-(4-phenylpyrazol-1-yl)acetate.
What is the SMILES notation for ethyl 2-fluoro-2-(4-phenylpyrazol-1-yl)acetate?
The canonical SMILES for ethyl 2-fluoro-2-(4-phenylpyrazol-1-yl)acetate is CCOC(=O)C(F)n1cc(-c2ccccc2)cn1.
What is the InChIKey of ethyl 2-fluoro-2-(4-phenylpyrazol-1-yl)acetate?
The InChIKey is HCDFBMZVSKCCRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O2/c1-2-18-13(17)12(14)16-9-11(8-15-16)10-6-4-3-5-7-10/h3-9,12H,2H2,1H3.
What are the key properties of ethyl 2-fluoro-2-(4-phenylpyrazol-1-yl)acetate?
ethyl 2-fluoro-2-(4-phenylpyrazol-1-yl)acetate has a molecular weight of 248.26 g/mol, XLogP of 2.58, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-fluoro-2-(4-phenylpyrazol-1-yl)acetate is sourced from PubChem (CID 81298287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).