ethyl 5-(difluoromethoxy)-1-(3,3,4,4,4-pentafluorobutyl)pyrazole-3-carboxylate

C11H11F7N2O3 — CID 118150792

IUPACethyl 5-(difluoromethoxy)-1-(3,3,4,4,4-pentafluorobutyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(OC(F)F)n(CCC(F)(F)C(F)(F)F)n1
InChIInChI=1S/C11H11F7N2O3/c1-2-22-8(21)6-5-7(23-9(12)13)20(19-6)4-3-10(14,15)11(16,17)18/h5,9H,2-4H2,1H3
InChIKeyXCTJMVXWSFLOIT-UHFFFAOYSA-N
MW352.21 g/mol
LogP3.25
Rot. Bonds7

About ethyl 5-(difluoromethoxy)-1-(3,3,4,4,4-pentafluorobutyl)pyrazole-3-carboxylate

ethyl 5-(difluoromethoxy)-1-(3,3,4,4,4-pentafluorobutyl)pyrazole-3-carboxylate (PubChem CID 118150792) has the molecular formula C11H11F7N2O3 and a molecular weight of 352.21 g/mol. Its IUPAC name is ethyl 5-(difluoromethoxy)-1-(3,3,4,4,4-pentafluorobutyl)pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(difluoromethoxy)-1-(3,3,4,4,4-pentafluorobutyl)pyrazole-3-carboxylate
PubChem CID118150792
Molecular FormulaC11H11F7N2O3
Molecular Weight352.21 g/mol
Exact Mass352.07
IUPAC Nameethyl 5-(difluoromethoxy)-1-(3,3,4,4,4-pentafluorobutyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(OC(F)F)n(CCC(F)(F)C(F)(F)F)n1
InChIInChI=1S/C11H11F7N2O3/c1-2-22-8(21)6-5-7(23-9(12)13)20(19-6)4-3-10(14,15)11(16,17)18/h5,9H,2-4H2,1H3
InChIKeyXCTJMVXWSFLOIT-UHFFFAOYSA-N
XLogP3.25
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.21
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(difluoromethoxy)-1-(3,3,4,4,4-pentafluorobutyl)pyrazole-3-carboxylate?
The IUPAC name of ethyl 5-(difluoromethoxy)-1-(3,3,4,4,4-pentafluorobutyl)pyrazole-3-carboxylate (CID 118150792) is ethyl 5-(difluoromethoxy)-1-(3,3,4,4,4-pentafluorobutyl)pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-(difluoromethoxy)-1-(3,3,4,4,4-pentafluorobutyl)pyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-(difluoromethoxy)-1-(3,3,4,4,4-pentafluorobutyl)pyrazole-3-carboxylate is CCOC(=O)c1cc(OC(F)F)n(CCC(F)(F)C(F)(F)F)n1.
What is the InChIKey of ethyl 5-(difluoromethoxy)-1-(3,3,4,4,4-pentafluorobutyl)pyrazole-3-carboxylate?
The InChIKey is XCTJMVXWSFLOIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F7N2O3/c1-2-22-8(21)6-5-7(23-9(12)13)20(19-6)4-3-10(14,15)11(16,17)18/h5,9H,2-4H2,1H3.
What are the key properties of ethyl 5-(difluoromethoxy)-1-(3,3,4,4,4-pentafluorobutyl)pyrazole-3-carboxylate?
ethyl 5-(difluoromethoxy)-1-(3,3,4,4,4-pentafluorobutyl)pyrazole-3-carboxylate has a molecular weight of 352.21 g/mol, XLogP of 3.25, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(difluoromethoxy)-1-(3,3,4,4,4-pentafluorobutyl)pyrazole-3-carboxylate is sourced from PubChem (CID 118150792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).