ethyl 2-(2-ethylpyrazol-3-yl)-2,2-difluoroacetate

C9H12F2N2O2 — CID 63976759

IUPACethyl 2-(2-ethylpyrazol-3-yl)-2,2-difluoroacetate
SMILESCCOC(=O)C(F)(F)c1ccnn1CC
InChIInChI=1S/C9H12F2N2O2/c1-3-13-7(5-6-12-13)9(10,11)8(14)15-4-2/h5-6H,3-4H2,1-2H3
InChIKeyBMIRMRVOTVWQSW-UHFFFAOYSA-N
MW218.20 g/mol
LogP1.56
Rot. Bonds4

About ethyl 2-(2-ethylpyrazol-3-yl)-2,2-difluoroacetate

ethyl 2-(2-ethylpyrazol-3-yl)-2,2-difluoroacetate (PubChem CID 63976759) has the molecular formula C9H12F2N2O2 and a molecular weight of 218.20 g/mol. Its IUPAC name is ethyl 2-(2-ethylpyrazol-3-yl)-2,2-difluoroacetate.

Molecular Properties

Compound Nameethyl 2-(2-ethylpyrazol-3-yl)-2,2-difluoroacetate
PubChem CID63976759
Molecular FormulaC9H12F2N2O2
Molecular Weight218.20 g/mol
Exact Mass218.09
IUPAC Nameethyl 2-(2-ethylpyrazol-3-yl)-2,2-difluoroacetate
SMILESCCOC(=O)C(F)(F)c1ccnn1CC
InChIInChI=1S/C9H12F2N2O2/c1-3-13-7(5-6-12-13)9(10,11)8(14)15-4-2/h5-6H,3-4H2,1-2H3
InChIKeyBMIRMRVOTVWQSW-UHFFFAOYSA-N
XLogP1.56
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.20
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-ethylpyrazol-3-yl)-2,2-difluoroacetate?
The IUPAC name of ethyl 2-(2-ethylpyrazol-3-yl)-2,2-difluoroacetate (CID 63976759) is ethyl 2-(2-ethylpyrazol-3-yl)-2,2-difluoroacetate.
What is the SMILES notation for ethyl 2-(2-ethylpyrazol-3-yl)-2,2-difluoroacetate?
The canonical SMILES for ethyl 2-(2-ethylpyrazol-3-yl)-2,2-difluoroacetate is CCOC(=O)C(F)(F)c1ccnn1CC.
What is the InChIKey of ethyl 2-(2-ethylpyrazol-3-yl)-2,2-difluoroacetate?
The InChIKey is BMIRMRVOTVWQSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F2N2O2/c1-3-13-7(5-6-12-13)9(10,11)8(14)15-4-2/h5-6H,3-4H2,1-2H3.
What are the key properties of ethyl 2-(2-ethylpyrazol-3-yl)-2,2-difluoroacetate?
ethyl 2-(2-ethylpyrazol-3-yl)-2,2-difluoroacetate has a molecular weight of 218.20 g/mol, XLogP of 1.56, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-ethylpyrazol-3-yl)-2,2-difluoroacetate is sourced from PubChem (CID 63976759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).