4,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxylic acid

C8H9F3N2O2 — CID 89434117

IUPAC4,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxylic acid
SMILESCc1c(C(=O)O)nn(CC(F)(F)F)c1C
InChIInChI=1S/C8H9F3N2O2/c1-4-5(2)13(3-8(9,10)11)12-6(4)7(14)15/h3H2,1-2H3,(H,14,15)
InChIKeyCHAKLTUJUFFOSR-UHFFFAOYSA-N
MW222.17 g/mol
LogP1.76
Rot. Bonds2

About 4,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxylic acid

4,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxylic acid (PubChem CID 89434117) has the molecular formula C8H9F3N2O2 and a molecular weight of 222.17 g/mol. Its IUPAC name is 4,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name4,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxylic acid
PubChem CID89434117
Molecular FormulaC8H9F3N2O2
Molecular Weight222.17 g/mol
Exact Mass222.06
IUPAC Name4,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxylic acid
SMILESCc1c(C(=O)O)nn(CC(F)(F)F)c1C
InChIInChI=1S/C8H9F3N2O2/c1-4-5(2)13(3-8(9,10)11)12-6(4)7(14)15/h3H2,1-2H3,(H,14,15)
InChIKeyCHAKLTUJUFFOSR-UHFFFAOYSA-N
XLogP1.76
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.17
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxylic acid?
The IUPAC name of 4,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxylic acid (CID 89434117) is 4,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxylic acid.
What is the SMILES notation for 4,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxylic acid?
The canonical SMILES for 4,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxylic acid is Cc1c(C(=O)O)nn(CC(F)(F)F)c1C.
What is the InChIKey of 4,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxylic acid?
The InChIKey is CHAKLTUJUFFOSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N2O2/c1-4-5(2)13(3-8(9,10)11)12-6(4)7(14)15/h3H2,1-2H3,(H,14,15).
What are the key properties of 4,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxylic acid?
4,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxylic acid has a molecular weight of 222.17 g/mol, XLogP of 1.76, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxylic acid is sourced from PubChem (CID 89434117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).