ethyl 4-[5-(trifluoromethoxy)-3-(trifluoromethyl)pyrazol-1-yl]benzoate

C14H10F6N2O3 — CID 58841914

IUPACethyl 4-[5-(trifluoromethoxy)-3-(trifluoromethyl)pyrazol-1-yl]benzoate
SMILESCCOC(=O)c1ccc(-n2nc(C(F)(F)F)cc2OC(F)(F)F)cc1
InChIInChI=1S/C14H10F6N2O3/c1-2-24-12(23)8-3-5-9(6-4-8)22-11(25-14(18,19)20)7-10(21-22)13(15,16)17/h3-7H,2H2,1H3
InChIKeyGDJAVKWEBAPKMP-UHFFFAOYSA-N
MW368.23 g/mol
LogP3.97
Rot. Bonds4

About ethyl 4-[5-(trifluoromethoxy)-3-(trifluoromethyl)pyrazol-1-yl]benzoate

ethyl 4-[5-(trifluoromethoxy)-3-(trifluoromethyl)pyrazol-1-yl]benzoate (PubChem CID 58841914) has the molecular formula C14H10F6N2O3 and a molecular weight of 368.23 g/mol. Its IUPAC name is ethyl 4-[5-(trifluoromethoxy)-3-(trifluoromethyl)pyrazol-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[5-(trifluoromethoxy)-3-(trifluoromethyl)pyrazol-1-yl]benzoate
PubChem CID58841914
Molecular FormulaC14H10F6N2O3
Molecular Weight368.23 g/mol
Exact Mass368.06
IUPAC Nameethyl 4-[5-(trifluoromethoxy)-3-(trifluoromethyl)pyrazol-1-yl]benzoate
SMILESCCOC(=O)c1ccc(-n2nc(C(F)(F)F)cc2OC(F)(F)F)cc1
InChIInChI=1S/C14H10F6N2O3/c1-2-24-12(23)8-3-5-9(6-4-8)22-11(25-14(18,19)20)7-10(21-22)13(15,16)17/h3-7H,2H2,1H3
InChIKeyGDJAVKWEBAPKMP-UHFFFAOYSA-N
XLogP3.97
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.23
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-(trifluoromethoxy)-3-(trifluoromethyl)pyrazol-1-yl]benzoate?
The IUPAC name of ethyl 4-[5-(trifluoromethoxy)-3-(trifluoromethyl)pyrazol-1-yl]benzoate (CID 58841914) is ethyl 4-[5-(trifluoromethoxy)-3-(trifluoromethyl)pyrazol-1-yl]benzoate.
What is the SMILES notation for ethyl 4-[5-(trifluoromethoxy)-3-(trifluoromethyl)pyrazol-1-yl]benzoate?
The canonical SMILES for ethyl 4-[5-(trifluoromethoxy)-3-(trifluoromethyl)pyrazol-1-yl]benzoate is CCOC(=O)c1ccc(-n2nc(C(F)(F)F)cc2OC(F)(F)F)cc1.
What is the InChIKey of ethyl 4-[5-(trifluoromethoxy)-3-(trifluoromethyl)pyrazol-1-yl]benzoate?
The InChIKey is GDJAVKWEBAPKMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F6N2O3/c1-2-24-12(23)8-3-5-9(6-4-8)22-11(25-14(18,19)20)7-10(21-22)13(15,16)17/h3-7H,2H2,1H3.
What are the key properties of ethyl 4-[5-(trifluoromethoxy)-3-(trifluoromethyl)pyrazol-1-yl]benzoate?
ethyl 4-[5-(trifluoromethoxy)-3-(trifluoromethyl)pyrazol-1-yl]benzoate has a molecular weight of 368.23 g/mol, XLogP of 3.97, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-(trifluoromethoxy)-3-(trifluoromethyl)pyrazol-1-yl]benzoate is sourced from PubChem (CID 58841914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).