ethyl 3-(2,2-difluoroethoxy)-1H-pyrazole-5-carboxylate

C8H10F2N2O3 — CID 171813335

IUPACethyl 3-(2,2-difluoroethoxy)-1H-pyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(OCC(F)F)n[nH]1
InChIInChI=1S/C8H10F2N2O3/c1-2-14-8(13)5-3-7(12-11-5)15-4-6(9)10/h3,6H,2,4H2,1H3,(H,11,12)
InChIKeyWBKNTXFLDARZQB-UHFFFAOYSA-N
MW220.17 g/mol
LogP1.23
Rot. Bonds5

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

ethyl 3-(2,2-difluoroethoxy)-1H-pyrazole-5-carboxylate (PubChem CID 171813335) has the molecular formula C8H10F2N2O3 and a molecular weight of 220.17 g/mol. Its IUPAC name is ethyl 3-(2,2-difluoroethoxy)-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-(2,2-difluoroethoxy)-1H-pyrazole-5-carboxylate
PubChem CID171813335
Molecular FormulaC8H10F2N2O3
Molecular Weight220.17 g/mol
Exact Mass220.07
IUPAC Nameethyl 3-(2,2-difluoroethoxy)-1H-pyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(OCC(F)F)n[nH]1
InChIInChI=1S/C8H10F2N2O3/c1-2-14-8(13)5-3-7(12-11-5)15-4-6(9)10/h3,6H,2,4H2,1H3,(H,11,12)
InChIKeyWBKNTXFLDARZQB-UHFFFAOYSA-N
XLogP1.23
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.17
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2,2-difluoroethoxy)-1H-pyrazole-5-carboxylate?
The IUPAC name of ethyl 3-(2,2-difluoroethoxy)-1H-pyrazole-5-carboxylate (CID 171813335) is ethyl 3-(2,2-difluoroethoxy)-1H-pyrazole-5-carboxylate.
What is the SMILES notation for ethyl 3-(2,2-difluoroethoxy)-1H-pyrazole-5-carboxylate?
The canonical SMILES for ethyl 3-(2,2-difluoroethoxy)-1H-pyrazole-5-carboxylate is CCOC(=O)c1cc(OCC(F)F)n[nH]1.
What is the InChIKey of ethyl 3-(2,2-difluoroethoxy)-1H-pyrazole-5-carboxylate?
The InChIKey is WBKNTXFLDARZQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F2N2O3/c1-2-14-8(13)5-3-7(12-11-5)15-4-6(9)10/h3,6H,2,4H2,1H3,(H,11,12).
What are the key properties of ethyl 3-(2,2-difluoroethoxy)-1H-pyrazole-5-carboxylate?
ethyl 3-(2,2-difluoroethoxy)-1H-pyrazole-5-carboxylate has a molecular weight of 220.17 g/mol, XLogP of 1.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2,2-difluoroethoxy)-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 171813335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).