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

C6H6F3N3O2 — CID 175478191

IUPAC5-amino-1-(1,2,2-trifluoroethyl)pyrazole-4-carboxylic acid
SMILESNc1c(C(=O)O)cnn1C(F)C(F)F
InChIInChI=1S/C6H6F3N3O2/c7-3(8)4(9)12-5(10)2(1-11-12)6(13)14/h1,3-4H,10H2,(H,13,14)
InChIKeySTFQDULWPOWTDA-UHFFFAOYSA-N
MW209.13 g/mol
LogP0.90
Rot. Bonds3

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

5-amino-1-(1,2,2-trifluoroethyl)pyrazole-4-carboxylic acid (PubChem CID 175478191) has the molecular formula C6H6F3N3O2 and a molecular weight of 209.13 g/mol. Its IUPAC name is 5-amino-1-(1,2,2-trifluoroethyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-amino-1-(1,2,2-trifluoroethyl)pyrazole-4-carboxylic acid
PubChem CID175478191
Molecular FormulaC6H6F3N3O2
Molecular Weight209.13 g/mol
Exact Mass209.04
IUPAC Name5-amino-1-(1,2,2-trifluoroethyl)pyrazole-4-carboxylic acid
SMILESNc1c(C(=O)O)cnn1C(F)C(F)F
InChIInChI=1S/C6H6F3N3O2/c7-3(8)4(9)12-5(10)2(1-11-12)6(13)14/h1,3-4H,10H2,(H,13,14)
InChIKeySTFQDULWPOWTDA-UHFFFAOYSA-N
XLogP0.90
TPSA81.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.13
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-amino-1-(1,2,2-trifluoroethyl)pyrazole-4-carboxylic acid?
The IUPAC name of 5-amino-1-(1,2,2-trifluoroethyl)pyrazole-4-carboxylic acid (CID 175478191) is 5-amino-1-(1,2,2-trifluoroethyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 5-amino-1-(1,2,2-trifluoroethyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 5-amino-1-(1,2,2-trifluoroethyl)pyrazole-4-carboxylic acid is Nc1c(C(=O)O)cnn1C(F)C(F)F.
What is the InChIKey of 5-amino-1-(1,2,2-trifluoroethyl)pyrazole-4-carboxylic acid?
The InChIKey is STFQDULWPOWTDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F3N3O2/c7-3(8)4(9)12-5(10)2(1-11-12)6(13)14/h1,3-4H,10H2,(H,13,14).
What are the key properties of 5-amino-1-(1,2,2-trifluoroethyl)pyrazole-4-carboxylic acid?
5-amino-1-(1,2,2-trifluoroethyl)pyrazole-4-carboxylic acid has a molecular weight of 209.13 g/mol, XLogP of 0.90, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-(1,2,2-trifluoroethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 175478191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).