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

C7H7F3N2O2 — CID 14329434

IUPAC3-methyl-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxylic acid
SMILESCc1nn(CC(F)(F)F)cc1C(=O)O
InChIInChI=1S/C7H7F3N2O2/c1-4-5(6(13)14)2-12(11-4)3-7(8,9)10/h2H,3H2,1H3,(H,13,14)
InChIKeyCHTJYARIOYPNAG-UHFFFAOYSA-N
MW208.14 g/mol
LogP1.45
Rot. Bonds2

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

3-methyl-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxylic acid (PubChem CID 14329434) has the molecular formula C7H7F3N2O2 and a molecular weight of 208.14 g/mol. Its IUPAC name is 3-methyl-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxylic acid
PubChem CID14329434
Molecular FormulaC7H7F3N2O2
Molecular Weight208.14 g/mol
Exact Mass208.05
IUPAC Name3-methyl-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxylic acid
SMILESCc1nn(CC(F)(F)F)cc1C(=O)O
InChIInChI=1S/C7H7F3N2O2/c1-4-5(6(13)14)2-12(11-4)3-7(8,9)10/h2H,3H2,1H3,(H,13,14)
InChIKeyCHTJYARIOYPNAG-UHFFFAOYSA-N
XLogP1.45
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.14
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxylic acid?
The IUPAC name of 3-methyl-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxylic acid (CID 14329434) is 3-methyl-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 3-methyl-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 3-methyl-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxylic acid is Cc1nn(CC(F)(F)F)cc1C(=O)O.
What is the InChIKey of 3-methyl-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxylic acid?
The InChIKey is CHTJYARIOYPNAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F3N2O2/c1-4-5(6(13)14)2-12(11-4)3-7(8,9)10/h2H,3H2,1H3,(H,13,14).
What are the key properties of 3-methyl-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxylic acid?
3-methyl-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxylic acid has a molecular weight of 208.14 g/mol, XLogP of 1.45, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 14329434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).