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

C11H14F4N2O2 — CID 71186764

IUPACtert-butyl 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetate
SMILESCC(C)(C)OC(=O)Cn1nc(C(F)F)cc1C(F)F
InChIInChI=1S/C11H14F4N2O2/c1-11(2,3)19-8(18)5-17-7(10(14)15)4-6(16-17)9(12)13/h4,9-10H,5H2,1-3H3
InChIKeyDYFAKUGARBUJEZ-UHFFFAOYSA-N
MW282.24 g/mol
LogP3.10
Rot. Bonds4

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

tert-butyl 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetate (PubChem CID 71186764) has the molecular formula C11H14F4N2O2 and a molecular weight of 282.24 g/mol. Its IUPAC name is tert-butyl 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetate
PubChem CID71186764
Molecular FormulaC11H14F4N2O2
Molecular Weight282.24 g/mol
Exact Mass282.10
IUPAC Nametert-butyl 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetate
SMILESCC(C)(C)OC(=O)Cn1nc(C(F)F)cc1C(F)F
InChIInChI=1S/C11H14F4N2O2/c1-11(2,3)19-8(18)5-17-7(10(14)15)4-6(16-17)9(12)13/h4,9-10H,5H2,1-3H3
InChIKeyDYFAKUGARBUJEZ-UHFFFAOYSA-N
XLogP3.10
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.24
LogP ≤ 53.10
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(difluoromethyl)pyrazol-1-yl]acetate?
The IUPAC name of tert-butyl 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetate (CID 71186764) is tert-butyl 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetate is CC(C)(C)OC(=O)Cn1nc(C(F)F)cc1C(F)F.
What is the InChIKey of tert-butyl 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetate?
The InChIKey is DYFAKUGARBUJEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F4N2O2/c1-11(2,3)19-8(18)5-17-7(10(14)15)4-6(16-17)9(12)13/h4,9-10H,5H2,1-3H3.
What are the key properties of tert-butyl 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetate?
tert-butyl 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetate has a molecular weight of 282.24 g/mol, XLogP of 3.10, 4 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(difluoromethyl)pyrazol-1-yl]acetate is sourced from PubChem (CID 71186764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).