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

C7H7F3N2O3 — CID 121214251

IUPACmethyl 2-[3-oxo-5-(trifluoromethyl)-1H-pyrazol-2-yl]acetate
SMILESCOC(=O)Cn1[nH]c(C(F)(F)F)cc1=O
InChIInChI=1S/C7H7F3N2O3/c1-15-6(14)3-12-5(13)2-4(11-12)7(8,9)10/h2,11H,3H2,1H3
InChIKeyZNUNUMRQTCHOEG-UHFFFAOYSA-N
MW224.14 g/mol
LogP0.37
Rot. Bonds2

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

methyl 2-[3-oxo-5-(trifluoromethyl)-1H-pyrazol-2-yl]acetate (PubChem CID 121214251) has the molecular formula C7H7F3N2O3 and a molecular weight of 224.14 g/mol. Its IUPAC name is methyl 2-[3-oxo-5-(trifluoromethyl)-1H-pyrazol-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-oxo-5-(trifluoromethyl)-1H-pyrazol-2-yl]acetate
PubChem CID121214251
Molecular FormulaC7H7F3N2O3
Molecular Weight224.14 g/mol
Exact Mass224.04
IUPAC Namemethyl 2-[3-oxo-5-(trifluoromethyl)-1H-pyrazol-2-yl]acetate
SMILESCOC(=O)Cn1[nH]c(C(F)(F)F)cc1=O
InChIInChI=1S/C7H7F3N2O3/c1-15-6(14)3-12-5(13)2-4(11-12)7(8,9)10/h2,11H,3H2,1H3
InChIKeyZNUNUMRQTCHOEG-UHFFFAOYSA-N
XLogP0.37
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.14
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-(5-hydroxy-3-methyl-1H-pyrazol-1-yl)acetate
CID 21501940
Ethyl 2-[5-hydroxy-3-(trifluoromethyl)pyrazolyl]acetate
CID 4766909
ethyl 2-[5-(difluoromethyl)-3-oxo-1H-pyrazol-2-yl]acetate
CID 66022558
ethyl 2-(4-fluoro-5-methyl-3-oxo-1H-pyrazol-2-yl)acetate
CID 123567145
methyl 3-oxo-2-(3,3,3-trifluoropropyl)-1H-pyrazole-5-carboxylate
CID 168175670
methyl 3-oxo-2-(2,2,2-trifluoroethyl)-1H-pyrazole-5-carboxylate
CID 172557974
methyl 3-oxo-2-(2,3,3-trifluoropropyl)-1H-pyrazole-5-carboxylate
CID 175566014
2-[3-oxo-5-(trifluoromethyl)-1H-pyrazol-2-yl]acetic acid
CID 66020295
2-[5-(difluoromethyl)-3-oxo-1H-pyrazol-2-yl]acetic acid
CID 66023377
methyl 2-(5-hydroxy-3-(trifluoromethyl)-1H-pyrazol-1-yl)propanoate
CID 121214252
methyl (2S)-2-[3-oxo-5-(trifluoromethyl)-1H-pyrazol-2-yl]propanoate
CID 129504629
methyl (2R)-2-[3-oxo-5-(trifluoromethyl)-1H-pyrazol-2-yl]propanoate
CID 129504630

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-oxo-5-(trifluoromethyl)-1H-pyrazol-2-yl]acetate?
The IUPAC name of methyl 2-[3-oxo-5-(trifluoromethyl)-1H-pyrazol-2-yl]acetate (CID 121214251) is methyl 2-[3-oxo-5-(trifluoromethyl)-1H-pyrazol-2-yl]acetate.
What is the SMILES notation for methyl 2-[3-oxo-5-(trifluoromethyl)-1H-pyrazol-2-yl]acetate?
The canonical SMILES for methyl 2-[3-oxo-5-(trifluoromethyl)-1H-pyrazol-2-yl]acetate is COC(=O)Cn1[nH]c(C(F)(F)F)cc1=O.
What is the InChIKey of methyl 2-[3-oxo-5-(trifluoromethyl)-1H-pyrazol-2-yl]acetate?
The InChIKey is ZNUNUMRQTCHOEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F3N2O3/c1-15-6(14)3-12-5(13)2-4(11-12)7(8,9)10/h2,11H,3H2,1H3.
What are the key properties of methyl 2-[3-oxo-5-(trifluoromethyl)-1H-pyrazol-2-yl]acetate?
methyl 2-[3-oxo-5-(trifluoromethyl)-1H-pyrazol-2-yl]acetate has a molecular weight of 224.14 g/mol, XLogP of 0.37, 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]acetate is sourced from PubChem (CID 121214251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).