ethyl 5-(2,2-difluoroethoxy)-1-ethylpyrazole-3-carboxylate

C10H14F2N2O3 — CID 118694759

IUPACethyl 5-(2,2-difluoroethoxy)-1-ethylpyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(OCC(F)F)n(CC)n1
InChIInChI=1S/C10H14F2N2O3/c1-3-14-9(17-6-8(11)12)5-7(13-14)10(15)16-4-2/h5,8H,3-4,6H2,1-2H3
InChIKeyCABGQLFIAAPFLY-UHFFFAOYSA-N
MW248.23 g/mol
LogP1.72
Rot. Bonds6

About ethyl 5-(2,2-difluoroethoxy)-1-ethylpyrazole-3-carboxylate

ethyl 5-(2,2-difluoroethoxy)-1-ethylpyrazole-3-carboxylate (PubChem CID 118694759) has the molecular formula C10H14F2N2O3 and a molecular weight of 248.23 g/mol. Its IUPAC name is ethyl 5-(2,2-difluoroethoxy)-1-ethylpyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(2,2-difluoroethoxy)-1-ethylpyrazole-3-carboxylate
PubChem CID118694759
Molecular FormulaC10H14F2N2O3
Molecular Weight248.23 g/mol
Exact Mass248.10
IUPAC Nameethyl 5-(2,2-difluoroethoxy)-1-ethylpyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(OCC(F)F)n(CC)n1
InChIInChI=1S/C10H14F2N2O3/c1-3-14-9(17-6-8(11)12)5-7(13-14)10(15)16-4-2/h5,8H,3-4,6H2,1-2H3
InChIKeyCABGQLFIAAPFLY-UHFFFAOYSA-N
XLogP1.72
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.23
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(2,2-difluoroethoxy)-1-ethylpyrazole-3-carboxylate?
The IUPAC name of ethyl 5-(2,2-difluoroethoxy)-1-ethylpyrazole-3-carboxylate (CID 118694759) is ethyl 5-(2,2-difluoroethoxy)-1-ethylpyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-(2,2-difluoroethoxy)-1-ethylpyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-(2,2-difluoroethoxy)-1-ethylpyrazole-3-carboxylate is CCOC(=O)c1cc(OCC(F)F)n(CC)n1.
What is the InChIKey of ethyl 5-(2,2-difluoroethoxy)-1-ethylpyrazole-3-carboxylate?
The InChIKey is CABGQLFIAAPFLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F2N2O3/c1-3-14-9(17-6-8(11)12)5-7(13-14)10(15)16-4-2/h5,8H,3-4,6H2,1-2H3.
What are the key properties of ethyl 5-(2,2-difluoroethoxy)-1-ethylpyrazole-3-carboxylate?
ethyl 5-(2,2-difluoroethoxy)-1-ethylpyrazole-3-carboxylate has a molecular weight of 248.23 g/mol, XLogP of 1.72, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(2,2-difluoroethoxy)-1-ethylpyrazole-3-carboxylate is sourced from PubChem (CID 118694759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).