methyl 2-[3-oxo-5-(trifluoromethyl)-1H-pyrazol-2-yl]propanoate

C8H9F3N2O3 — CID 121214252

IUPACmethyl 2-[3-oxo-5-(trifluoromethyl)-1H-pyrazol-2-yl]propanoate
SMILESCOC(=O)C(C)n1[nH]c(C(F)(F)F)cc1=O
InChIInChI=1S/C8H9F3N2O3/c1-4(7(15)16-2)13-6(14)3-5(12-13)8(9,10)11/h3-4,12H,1-2H3
InChIKeyQSYRESSOHBFPSF-UHFFFAOYSA-N
MW238.16 g/mol
LogP0.93
Rot. Bonds2

About methyl 2-[3-oxo-5-(trifluoromethyl)-1H-pyrazol-2-yl]propanoate

methyl 2-[3-oxo-5-(trifluoromethyl)-1H-pyrazol-2-yl]propanoate (PubChem CID 121214252) has the molecular formula C8H9F3N2O3 and a molecular weight of 238.16 g/mol. Its IUPAC name is methyl 2-[3-oxo-5-(trifluoromethyl)-1H-pyrazol-2-yl]propanoate.

Molecular Properties

Compound Namemethyl 2-[3-oxo-5-(trifluoromethyl)-1H-pyrazol-2-yl]propanoate
PubChem CID121214252
Molecular FormulaC8H9F3N2O3
Molecular Weight238.16 g/mol
Exact Mass238.06
IUPAC Namemethyl 2-[3-oxo-5-(trifluoromethyl)-1H-pyrazol-2-yl]propanoate
SMILESCOC(=O)C(C)n1[nH]c(C(F)(F)F)cc1=O
InChIInChI=1S/C8H9F3N2O3/c1-4(7(15)16-2)13-6(14)3-5(12-13)8(9,10)11/h3-4,12H,1-2H3
InChIKeyQSYRESSOHBFPSF-UHFFFAOYSA-N
XLogP0.93
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.16
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-oxo-5-(trifluoromethyl)-1H-pyrazol-2-yl]propanoate?
The IUPAC name of methyl 2-[3-oxo-5-(trifluoromethyl)-1H-pyrazol-2-yl]propanoate (CID 121214252) is methyl 2-[3-oxo-5-(trifluoromethyl)-1H-pyrazol-2-yl]propanoate.
What is the SMILES notation for methyl 2-[3-oxo-5-(trifluoromethyl)-1H-pyrazol-2-yl]propanoate?
The canonical SMILES for methyl 2-[3-oxo-5-(trifluoromethyl)-1H-pyrazol-2-yl]propanoate is COC(=O)C(C)n1[nH]c(C(F)(F)F)cc1=O.
What is the InChIKey of methyl 2-[3-oxo-5-(trifluoromethyl)-1H-pyrazol-2-yl]propanoate?
The InChIKey is QSYRESSOHBFPSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N2O3/c1-4(7(15)16-2)13-6(14)3-5(12-13)8(9,10)11/h3-4,12H,1-2H3.
What are the key properties of methyl 2-[3-oxo-5-(trifluoromethyl)-1H-pyrazol-2-yl]propanoate?
methyl 2-[3-oxo-5-(trifluoromethyl)-1H-pyrazol-2-yl]propanoate has a molecular weight of 238.16 g/mol, XLogP of 0.93, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-oxo-5-(trifluoromethyl)-1H-pyrazol-2-yl]propanoate is sourced from PubChem (CID 121214252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).