ethyl 2-[3-(trifluoromethyl)pyrazol-1-yl]hexanoate

C12H17F3N2O2 — CID 71186777

IUPACethyl 2-[3-(trifluoromethyl)pyrazol-1-yl]hexanoate
SMILESCCCCC(C(=O)OCC)n1ccc(C(F)(F)F)n1
InChIInChI=1S/C12H17F3N2O2/c1-3-5-6-9(11(18)19-4-2)17-8-7-10(16-17)12(13,14)15/h7-9H,3-6H2,1-2H3
InChIKeyLVMMDGJWKGHJEB-UHFFFAOYSA-N
MW278.27 g/mol
LogP3.20
Rot. Bonds6

About ethyl 2-[3-(trifluoromethyl)pyrazol-1-yl]hexanoate

ethyl 2-[3-(trifluoromethyl)pyrazol-1-yl]hexanoate (PubChem CID 71186777) has the molecular formula C12H17F3N2O2 and a molecular weight of 278.27 g/mol. Its IUPAC name is ethyl 2-[3-(trifluoromethyl)pyrazol-1-yl]hexanoate.

Molecular Properties

Compound Nameethyl 2-[3-(trifluoromethyl)pyrazol-1-yl]hexanoate
PubChem CID71186777
Molecular FormulaC12H17F3N2O2
Molecular Weight278.27 g/mol
Exact Mass278.12
IUPAC Nameethyl 2-[3-(trifluoromethyl)pyrazol-1-yl]hexanoate
SMILESCCCCC(C(=O)OCC)n1ccc(C(F)(F)F)n1
InChIInChI=1S/C12H17F3N2O2/c1-3-5-6-9(11(18)19-4-2)17-8-7-10(16-17)12(13,14)15/h7-9H,3-6H2,1-2H3
InChIKeyLVMMDGJWKGHJEB-UHFFFAOYSA-N
XLogP3.20
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.27
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(trifluoromethyl)pyrazol-1-yl]hexanoate?
The IUPAC name of ethyl 2-[3-(trifluoromethyl)pyrazol-1-yl]hexanoate (CID 71186777) is ethyl 2-[3-(trifluoromethyl)pyrazol-1-yl]hexanoate.
What is the SMILES notation for ethyl 2-[3-(trifluoromethyl)pyrazol-1-yl]hexanoate?
The canonical SMILES for ethyl 2-[3-(trifluoromethyl)pyrazol-1-yl]hexanoate is CCCCC(C(=O)OCC)n1ccc(C(F)(F)F)n1.
What is the InChIKey of ethyl 2-[3-(trifluoromethyl)pyrazol-1-yl]hexanoate?
The InChIKey is LVMMDGJWKGHJEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N2O2/c1-3-5-6-9(11(18)19-4-2)17-8-7-10(16-17)12(13,14)15/h7-9H,3-6H2,1-2H3.
What are the key properties of ethyl 2-[3-(trifluoromethyl)pyrazol-1-yl]hexanoate?
ethyl 2-[3-(trifluoromethyl)pyrazol-1-yl]hexanoate has a molecular weight of 278.27 g/mol, XLogP of 3.20, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(trifluoromethyl)pyrazol-1-yl]hexanoate is sourced from PubChem (CID 71186777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).