2-[3-oxo-5-(trifluoromethyl)-1H-pyrazol-2-yl]acetic acid

C6H5F3N2O3 — CID 66020295

IUPAC2-[3-oxo-5-(trifluoromethyl)-1H-pyrazol-2-yl]acetic acid
SMILESO=C(O)Cn1[nH]c(C(F)(F)F)cc1=O
InChIInChI=1S/C6H5F3N2O3/c7-6(8,9)3-1-4(12)11(10-3)2-5(13)14/h1,10H,2H2,(H,13,14)
InChIKeyIYVIOZBGHNMEOO-UHFFFAOYSA-N
MW210.11 g/mol
LogP0.28
Rot. Bonds2

About 2-[3-oxo-5-(trifluoromethyl)-1H-pyrazol-2-yl]acetic acid

2-[3-oxo-5-(trifluoromethyl)-1H-pyrazol-2-yl]acetic acid (PubChem CID 66020295) has the molecular formula C6H5F3N2O3 and a molecular weight of 210.11 g/mol. Its IUPAC name is 2-[3-oxo-5-(trifluoromethyl)-1H-pyrazol-2-yl]acetic acid.

Molecular Properties

Compound Name2-[3-oxo-5-(trifluoromethyl)-1H-pyrazol-2-yl]acetic acid
PubChem CID66020295
Molecular FormulaC6H5F3N2O3
Molecular Weight210.11 g/mol
Exact Mass210.03
IUPAC Name2-[3-oxo-5-(trifluoromethyl)-1H-pyrazol-2-yl]acetic acid
SMILESO=C(O)Cn1[nH]c(C(F)(F)F)cc1=O
InChIInChI=1S/C6H5F3N2O3/c7-6(8,9)3-1-4(12)11(10-3)2-5(13)14/h1,10H,2H2,(H,13,14)
InChIKeyIYVIOZBGHNMEOO-UHFFFAOYSA-N
XLogP0.28
TPSA75.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.11
LogP ≤ 50.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-oxo-5-(trifluoromethyl)-1H-pyrazol-2-yl]acetic acid?
The IUPAC name of 2-[3-oxo-5-(trifluoromethyl)-1H-pyrazol-2-yl]acetic acid (CID 66020295) is 2-[3-oxo-5-(trifluoromethyl)-1H-pyrazol-2-yl]acetic acid.
What is the SMILES notation for 2-[3-oxo-5-(trifluoromethyl)-1H-pyrazol-2-yl]acetic acid?
The canonical SMILES for 2-[3-oxo-5-(trifluoromethyl)-1H-pyrazol-2-yl]acetic acid is O=C(O)Cn1[nH]c(C(F)(F)F)cc1=O.
What is the InChIKey of 2-[3-oxo-5-(trifluoromethyl)-1H-pyrazol-2-yl]acetic acid?
The InChIKey is IYVIOZBGHNMEOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5F3N2O3/c7-6(8,9)3-1-4(12)11(10-3)2-5(13)14/h1,10H,2H2,(H,13,14).
What are the key properties of 2-[3-oxo-5-(trifluoromethyl)-1H-pyrazol-2-yl]acetic acid?
2-[3-oxo-5-(trifluoromethyl)-1H-pyrazol-2-yl]acetic acid has a molecular weight of 210.11 g/mol, XLogP of 0.28, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-oxo-5-(trifluoromethyl)-1H-pyrazol-2-yl]acetic acid is sourced from PubChem (CID 66020295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).