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

C6H6F3N3O2 — CID 21104393

IUPAC5-amino-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxylic acid
SMILESNc1c(C(=O)O)cnn1CC(F)(F)F
InChIInChI=1S/C6H6F3N3O2/c7-6(8,9)2-12-4(10)3(1-11-12)5(13)14/h1H,2,10H2,(H,13,14)
InChIKeyOUDJNFFYARIPEF-UHFFFAOYSA-N
MW209.13 g/mol
LogP0.73
Rot. Bonds2

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

5-amino-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxylic acid (PubChem CID 21104393) has the molecular formula C6H6F3N3O2 and a molecular weight of 209.13 g/mol. Its IUPAC name is 5-amino-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-amino-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxylic acid
PubChem CID21104393
Molecular FormulaC6H6F3N3O2
Molecular Weight209.13 g/mol
Exact Mass209.04
IUPAC Name5-amino-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxylic acid
SMILESNc1c(C(=O)O)cnn1CC(F)(F)F
InChIInChI=1S/C6H6F3N3O2/c7-6(8,9)2-12-4(10)3(1-11-12)5(13)14/h1H,2,10H2,(H,13,14)
InChIKeyOUDJNFFYARIPEF-UHFFFAOYSA-N
XLogP0.73
TPSA81.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.13
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-amino-1-(2,2,2-trifluoroethyl)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 5-amino-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxylic acid?
The IUPAC name of 5-amino-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxylic acid (CID 21104393) is 5-amino-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 5-amino-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 5-amino-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxylic acid is Nc1c(C(=O)O)cnn1CC(F)(F)F.
What is the InChIKey of 5-amino-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxylic acid?
The InChIKey is OUDJNFFYARIPEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F3N3O2/c7-6(8,9)2-12-4(10)3(1-11-12)5(13)14/h1H,2,10H2,(H,13,14).
What are the key properties of 5-amino-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxylic acid?
5-amino-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxylic acid has a molecular weight of 209.13 g/mol, XLogP of 0.73, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 21104393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).