ethyl 1-(2,6-difluorophenyl)-3-ethoxypyrazole-5-carboxylate

C14H14F2N2O3 — CID 164522522

IUPACethyl 1-(2,6-difluorophenyl)-3-ethoxypyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(OCC)nn1-c1c(F)cccc1F
InChIInChI=1S/C14H14F2N2O3/c1-3-20-12-8-11(14(19)21-4-2)18(17-12)13-9(15)6-5-7-10(13)16/h5-8H,3-4H2,1-2H3
InChIKeyMYNGJBWKVLZIEC-UHFFFAOYSA-N
MW296.27 g/mol
LogP2.73
Rot. Bonds5

About ethyl 1-(2,6-difluorophenyl)-3-ethoxypyrazole-5-carboxylate

ethyl 1-(2,6-difluorophenyl)-3-ethoxypyrazole-5-carboxylate (PubChem CID 164522522) has the molecular formula C14H14F2N2O3 and a molecular weight of 296.27 g/mol. Its IUPAC name is ethyl 1-(2,6-difluorophenyl)-3-ethoxypyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2,6-difluorophenyl)-3-ethoxypyrazole-5-carboxylate
PubChem CID164522522
Molecular FormulaC14H14F2N2O3
Molecular Weight296.27 g/mol
Exact Mass296.10
IUPAC Nameethyl 1-(2,6-difluorophenyl)-3-ethoxypyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(OCC)nn1-c1c(F)cccc1F
InChIInChI=1S/C14H14F2N2O3/c1-3-20-12-8-11(14(19)21-4-2)18(17-12)13-9(15)6-5-7-10(13)16/h5-8H,3-4H2,1-2H3
InChIKeyMYNGJBWKVLZIEC-UHFFFAOYSA-N
XLogP2.73
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.27
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2,6-difluorophenyl)-3-ethoxypyrazole-5-carboxylate?
The IUPAC name of ethyl 1-(2,6-difluorophenyl)-3-ethoxypyrazole-5-carboxylate (CID 164522522) is ethyl 1-(2,6-difluorophenyl)-3-ethoxypyrazole-5-carboxylate.
What is the SMILES notation for ethyl 1-(2,6-difluorophenyl)-3-ethoxypyrazole-5-carboxylate?
The canonical SMILES for ethyl 1-(2,6-difluorophenyl)-3-ethoxypyrazole-5-carboxylate is CCOC(=O)c1cc(OCC)nn1-c1c(F)cccc1F.
What is the InChIKey of ethyl 1-(2,6-difluorophenyl)-3-ethoxypyrazole-5-carboxylate?
The InChIKey is MYNGJBWKVLZIEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F2N2O3/c1-3-20-12-8-11(14(19)21-4-2)18(17-12)13-9(15)6-5-7-10(13)16/h5-8H,3-4H2,1-2H3.
What are the key properties of ethyl 1-(2,6-difluorophenyl)-3-ethoxypyrazole-5-carboxylate?
ethyl 1-(2,6-difluorophenyl)-3-ethoxypyrazole-5-carboxylate has a molecular weight of 296.27 g/mol, XLogP of 2.73, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2,6-difluorophenyl)-3-ethoxypyrazole-5-carboxylate is sourced from PubChem (CID 164522522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).