ethyl 2-fluoro-2-(2-methylpyrazol-3-yl)acetate

C8H11FN2O2 — CID 79366434

IUPACethyl 2-fluoro-2-(2-methylpyrazol-3-yl)acetate
SMILESCCOC(=O)C(F)c1ccnn1C
InChIInChI=1S/C8H11FN2O2/c1-3-13-8(12)7(9)6-4-5-10-11(6)2/h4-5,7H,3H2,1-2H3
InChIKeyABOCSRWOHFLPGV-UHFFFAOYSA-N
MW186.19 g/mol
LogP0.99
Rot. Bonds3

About ethyl 2-fluoro-2-(2-methylpyrazol-3-yl)acetate

ethyl 2-fluoro-2-(2-methylpyrazol-3-yl)acetate (PubChem CID 79366434) has the molecular formula C8H11FN2O2 and a molecular weight of 186.19 g/mol. Its IUPAC name is ethyl 2-fluoro-2-(2-methylpyrazol-3-yl)acetate.

Molecular Properties

Compound Nameethyl 2-fluoro-2-(2-methylpyrazol-3-yl)acetate
PubChem CID79366434
Molecular FormulaC8H11FN2O2
Molecular Weight186.19 g/mol
Exact Mass186.08
IUPAC Nameethyl 2-fluoro-2-(2-methylpyrazol-3-yl)acetate
SMILESCCOC(=O)C(F)c1ccnn1C
InChIInChI=1S/C8H11FN2O2/c1-3-13-8(12)7(9)6-4-5-10-11(6)2/h4-5,7H,3H2,1-2H3
InChIKeyABOCSRWOHFLPGV-UHFFFAOYSA-N
XLogP0.99
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.19
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-fluoro-2-(2-methylpyrazol-3-yl)acetate?
The IUPAC name of ethyl 2-fluoro-2-(2-methylpyrazol-3-yl)acetate (CID 79366434) is ethyl 2-fluoro-2-(2-methylpyrazol-3-yl)acetate.
What is the SMILES notation for ethyl 2-fluoro-2-(2-methylpyrazol-3-yl)acetate?
The canonical SMILES for ethyl 2-fluoro-2-(2-methylpyrazol-3-yl)acetate is CCOC(=O)C(F)c1ccnn1C.
What is the InChIKey of ethyl 2-fluoro-2-(2-methylpyrazol-3-yl)acetate?
The InChIKey is ABOCSRWOHFLPGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11FN2O2/c1-3-13-8(12)7(9)6-4-5-10-11(6)2/h4-5,7H,3H2,1-2H3.
What are the key properties of ethyl 2-fluoro-2-(2-methylpyrazol-3-yl)acetate?
ethyl 2-fluoro-2-(2-methylpyrazol-3-yl)acetate has a molecular weight of 186.19 g/mol, XLogP of 0.99, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-fluoro-2-(2-methylpyrazol-3-yl)acetate is sourced from PubChem (CID 79366434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).