tert-butyl 2-[3,5-bis(trifluoromethyl)pyrazol-1-yl]acetate

C11H12F6N2O2 — CID 166133221

IUPACtert-butyl 2-[3,5-bis(trifluoromethyl)pyrazol-1-yl]acetate
SMILESCC(C)(C)OC(=O)Cn1nc(C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C11H12F6N2O2/c1-9(2,3)21-8(20)5-19-7(11(15,16)17)4-6(18-19)10(12,13)14/h4H,5H2,1-3H3
InChIKeyYVMAVQIBZRMGFM-UHFFFAOYSA-N
MW318.22 g/mol
LogP3.26
Rot. Bonds2

About tert-butyl 2-[3,5-bis(trifluoromethyl)pyrazol-1-yl]acetate

tert-butyl 2-[3,5-bis(trifluoromethyl)pyrazol-1-yl]acetate (PubChem CID 166133221) has the molecular formula C11H12F6N2O2 and a molecular weight of 318.22 g/mol. Its IUPAC name is tert-butyl 2-[3,5-bis(trifluoromethyl)pyrazol-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[3,5-bis(trifluoromethyl)pyrazol-1-yl]acetate
PubChem CID166133221
Molecular FormulaC11H12F6N2O2
Molecular Weight318.22 g/mol
Exact Mass318.08
IUPAC Nametert-butyl 2-[3,5-bis(trifluoromethyl)pyrazol-1-yl]acetate
SMILESCC(C)(C)OC(=O)Cn1nc(C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C11H12F6N2O2/c1-9(2,3)21-8(20)5-19-7(11(15,16)17)4-6(18-19)10(12,13)14/h4H,5H2,1-3H3
InChIKeyYVMAVQIBZRMGFM-UHFFFAOYSA-N
XLogP3.26
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.22
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3,5-bis(trifluoromethyl)pyrazol-1-yl]acetate?
The IUPAC name of tert-butyl 2-[3,5-bis(trifluoromethyl)pyrazol-1-yl]acetate (CID 166133221) is tert-butyl 2-[3,5-bis(trifluoromethyl)pyrazol-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[3,5-bis(trifluoromethyl)pyrazol-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[3,5-bis(trifluoromethyl)pyrazol-1-yl]acetate is CC(C)(C)OC(=O)Cn1nc(C(F)(F)F)cc1C(F)(F)F.
What is the InChIKey of tert-butyl 2-[3,5-bis(trifluoromethyl)pyrazol-1-yl]acetate?
The InChIKey is YVMAVQIBZRMGFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F6N2O2/c1-9(2,3)21-8(20)5-19-7(11(15,16)17)4-6(18-19)10(12,13)14/h4H,5H2,1-3H3.
What are the key properties of tert-butyl 2-[3,5-bis(trifluoromethyl)pyrazol-1-yl]acetate?
tert-butyl 2-[3,5-bis(trifluoromethyl)pyrazol-1-yl]acetate has a molecular weight of 318.22 g/mol, XLogP of 3.26, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3,5-bis(trifluoromethyl)pyrazol-1-yl]acetate is sourced from PubChem (CID 166133221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).