2-[4-methyl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]acetic acid

C8H9F3N2O2 — CID 67528936

IUPAC2-[4-methyl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]acetic acid
SMILESCc1cn(CC(F)(F)F)nc1CC(=O)O
InChIInChI=1S/C8H9F3N2O2/c1-5-3-13(4-8(9,10)11)12-6(5)2-7(14)15/h3H,2,4H2,1H3,(H,14,15)
InChIKeyOUIWXKFXVSJCDP-UHFFFAOYSA-N
MW222.17 g/mol
LogP1.38
Rot. Bonds3

About 2-[4-methyl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]acetic acid

2-[4-methyl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]acetic acid (PubChem CID 67528936) has the molecular formula C8H9F3N2O2 and a molecular weight of 222.17 g/mol. Its IUPAC name is 2-[4-methyl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-methyl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]acetic acid
PubChem CID67528936
Molecular FormulaC8H9F3N2O2
Molecular Weight222.17 g/mol
Exact Mass222.06
IUPAC Name2-[4-methyl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]acetic acid
SMILESCc1cn(CC(F)(F)F)nc1CC(=O)O
InChIInChI=1S/C8H9F3N2O2/c1-5-3-13(4-8(9,10)11)12-6(5)2-7(14)15/h3H,2,4H2,1H3,(H,14,15)
InChIKeyOUIWXKFXVSJCDP-UHFFFAOYSA-N
XLogP1.38
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.17
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-methyl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]acetic acid?
The IUPAC name of 2-[4-methyl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]acetic acid (CID 67528936) is 2-[4-methyl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]acetic acid.
What is the SMILES notation for 2-[4-methyl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]acetic acid?
The canonical SMILES for 2-[4-methyl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]acetic acid is Cc1cn(CC(F)(F)F)nc1CC(=O)O.
What is the InChIKey of 2-[4-methyl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]acetic acid?
The InChIKey is OUIWXKFXVSJCDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N2O2/c1-5-3-13(4-8(9,10)11)12-6(5)2-7(14)15/h3H,2,4H2,1H3,(H,14,15).
What are the key properties of 2-[4-methyl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]acetic acid?
2-[4-methyl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]acetic acid has a molecular weight of 222.17 g/mol, XLogP of 1.38, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methyl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]acetic acid is sourced from PubChem (CID 67528936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).