3-methyl-1-(2,2,2-trifluoroethoxymethyl)pyrazole-4-carboxylic acid

C8H9F3N2O3 — CID 106705200

IUPAC3-methyl-1-(2,2,2-trifluoroethoxymethyl)pyrazole-4-carboxylic acid
SMILESCc1nn(COCC(F)(F)F)cc1C(=O)O
InChIInChI=1S/C8H9F3N2O3/c1-5-6(7(14)15)2-13(12-5)4-16-3-8(9,10)11/h2H,3-4H2,1H3,(H,14,15)
InChIKeyIPSHIVRYIJPCQU-UHFFFAOYSA-N
MW238.16 g/mol
LogP1.43
Rot. Bonds4

About 3-methyl-1-(2,2,2-trifluoroethoxymethyl)pyrazole-4-carboxylic acid

3-methyl-1-(2,2,2-trifluoroethoxymethyl)pyrazole-4-carboxylic acid (PubChem CID 106705200) has the molecular formula C8H9F3N2O3 and a molecular weight of 238.16 g/mol. Its IUPAC name is 3-methyl-1-(2,2,2-trifluoroethoxymethyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-(2,2,2-trifluoroethoxymethyl)pyrazole-4-carboxylic acid
PubChem CID106705200
Molecular FormulaC8H9F3N2O3
Molecular Weight238.16 g/mol
Exact Mass238.06
IUPAC Name3-methyl-1-(2,2,2-trifluoroethoxymethyl)pyrazole-4-carboxylic acid
SMILESCc1nn(COCC(F)(F)F)cc1C(=O)O
InChIInChI=1S/C8H9F3N2O3/c1-5-6(7(14)15)2-13(12-5)4-16-3-8(9,10)11/h2H,3-4H2,1H3,(H,14,15)
InChIKeyIPSHIVRYIJPCQU-UHFFFAOYSA-N
XLogP1.43
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.16
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-methyl-1-(2,2,2-trifluoroethoxymethyl)pyrazole-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(2,2,2-trifluoroethoxymethyl)pyrazole-4-carboxylic acid?
The IUPAC name of 3-methyl-1-(2,2,2-trifluoroethoxymethyl)pyrazole-4-carboxylic acid (CID 106705200) is 3-methyl-1-(2,2,2-trifluoroethoxymethyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 3-methyl-1-(2,2,2-trifluoroethoxymethyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 3-methyl-1-(2,2,2-trifluoroethoxymethyl)pyrazole-4-carboxylic acid is Cc1nn(COCC(F)(F)F)cc1C(=O)O.
What is the InChIKey of 3-methyl-1-(2,2,2-trifluoroethoxymethyl)pyrazole-4-carboxylic acid?
The InChIKey is IPSHIVRYIJPCQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N2O3/c1-5-6(7(14)15)2-13(12-5)4-16-3-8(9,10)11/h2H,3-4H2,1H3,(H,14,15).
What are the key properties of 3-methyl-1-(2,2,2-trifluoroethoxymethyl)pyrazole-4-carboxylic acid?
3-methyl-1-(2,2,2-trifluoroethoxymethyl)pyrazole-4-carboxylic acid has a molecular weight of 238.16 g/mol, XLogP of 1.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(2,2,2-trifluoroethoxymethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 106705200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).