tert-butyl 2-[4-amino-3-(trifluoromethyl)pyrazol-1-yl]propanoate

C11H16F3N3O2 — CID 132586066

IUPACtert-butyl 2-[4-amino-3-(trifluoromethyl)pyrazol-1-yl]propanoate
SMILESCC(C(=O)OC(C)(C)C)n1cc(N)c(C(F)(F)F)n1
InChIInChI=1S/C11H16F3N3O2/c1-6(9(18)19-10(2,3)4)17-5-7(15)8(16-17)11(12,13)14/h5-6H,15H2,1-4H3
InChIKeyBYNHNPXFNLZWTE-UHFFFAOYSA-N
MW279.26 g/mol
LogP2.39
Rot. Bonds2

About tert-butyl 2-[4-amino-3-(trifluoromethyl)pyrazol-1-yl]propanoate

tert-butyl 2-[4-amino-3-(trifluoromethyl)pyrazol-1-yl]propanoate (PubChem CID 132586066) has the molecular formula C11H16F3N3O2 and a molecular weight of 279.26 g/mol. Its IUPAC name is tert-butyl 2-[4-amino-3-(trifluoromethyl)pyrazol-1-yl]propanoate.

Molecular Properties

Compound Nametert-butyl 2-[4-amino-3-(trifluoromethyl)pyrazol-1-yl]propanoate
PubChem CID132586066
Molecular FormulaC11H16F3N3O2
Molecular Weight279.26 g/mol
Exact Mass279.12
IUPAC Nametert-butyl 2-[4-amino-3-(trifluoromethyl)pyrazol-1-yl]propanoate
SMILESCC(C(=O)OC(C)(C)C)n1cc(N)c(C(F)(F)F)n1
InChIInChI=1S/C11H16F3N3O2/c1-6(9(18)19-10(2,3)4)17-5-7(15)8(16-17)11(12,13)14/h5-6H,15H2,1-4H3
InChIKeyBYNHNPXFNLZWTE-UHFFFAOYSA-N
XLogP2.39
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.26
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl 2-[3-(trifluoromethyl)pyrazol-1-yl]propanoate
CID 23006092
1-[4-Amino-5-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-ol
CID 90105558
1-[4-Amino-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-ol
CID 118365555
tert-butyl N-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]carbamate
CID 130730956
3-(4-Amino-3-methylpyrazol-1-yl)-3-(fluoromethyl)oxolan-2-one
CID 132232457
[1-[6-[4-Amino-3-(trifluoromethyl)pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]-2-methylpropan-2-yl] acetate
CID 135342095
Ethyl 2-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylpyrazol-1-yl]-2,2-difluoroacetate
CID 135374326
Ethyl 2-(4-amino-3-methylpyrazol-1-yl)-2,2-difluoroacetate
CID 135374366
Ethyl 2,2-difluoro-2-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazol-1-yl]acetate
CID 135374428
1-[1-(Difluoromethoxy)propan-2-yl]-3-methylpyrazol-4-amine
CID 135374451
1-[1-(Difluoromethoxy)propan-2-yl]-5-methylpyrazol-4-amine
CID 135374483
tert-butyl N-[1-(2-amino-1,1-difluoro-2-oxoethyl)-3-methylpyrazol-4-yl]carbamate
CID 135374501

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-amino-3-(trifluoromethyl)pyrazol-1-yl]propanoate?
The IUPAC name of tert-butyl 2-[4-amino-3-(trifluoromethyl)pyrazol-1-yl]propanoate (CID 132586066) is tert-butyl 2-[4-amino-3-(trifluoromethyl)pyrazol-1-yl]propanoate.
What is the SMILES notation for tert-butyl 2-[4-amino-3-(trifluoromethyl)pyrazol-1-yl]propanoate?
The canonical SMILES for tert-butyl 2-[4-amino-3-(trifluoromethyl)pyrazol-1-yl]propanoate is CC(C(=O)OC(C)(C)C)n1cc(N)c(C(F)(F)F)n1.
What is the InChIKey of tert-butyl 2-[4-amino-3-(trifluoromethyl)pyrazol-1-yl]propanoate?
The InChIKey is BYNHNPXFNLZWTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3N3O2/c1-6(9(18)19-10(2,3)4)17-5-7(15)8(16-17)11(12,13)14/h5-6H,15H2,1-4H3.
What are the key properties of tert-butyl 2-[4-amino-3-(trifluoromethyl)pyrazol-1-yl]propanoate?
tert-butyl 2-[4-amino-3-(trifluoromethyl)pyrazol-1-yl]propanoate has a molecular weight of 279.26 g/mol, XLogP of 2.39, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-amino-3-(trifluoromethyl)pyrazol-1-yl]propanoate is sourced from PubChem (CID 132586066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).