2-amino-2-[1-(trifluoromethyl)pyrazol-4-yl]acetic acid

C6H6F3N3O2 — CID 112713671

IUPAC2-amino-2-[1-(trifluoromethyl)pyrazol-4-yl]acetic acid
SMILESNC(C(=O)O)c1cnn(C(F)(F)F)c1
InChIInChI=1S/C6H6F3N3O2/c7-6(8,9)12-2-3(1-11-12)4(10)5(13)14/h1-2,4H,10H2,(H,13,14)
InChIKeyAVTGJXWQLCXTKT-UHFFFAOYSA-N
MW209.13 g/mol
LogP0.44
Rot. Bonds2

About 2-amino-2-[1-(trifluoromethyl)pyrazol-4-yl]acetic acid

2-amino-2-[1-(trifluoromethyl)pyrazol-4-yl]acetic acid (PubChem CID 112713671) has the molecular formula C6H6F3N3O2 and a molecular weight of 209.13 g/mol. Its IUPAC name is 2-amino-2-[1-(trifluoromethyl)pyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-amino-2-[1-(trifluoromethyl)pyrazol-4-yl]acetic acid
PubChem CID112713671
Molecular FormulaC6H6F3N3O2
Molecular Weight209.13 g/mol
Exact Mass209.04
IUPAC Name2-amino-2-[1-(trifluoromethyl)pyrazol-4-yl]acetic acid
SMILESNC(C(=O)O)c1cnn(C(F)(F)F)c1
InChIInChI=1S/C6H6F3N3O2/c7-6(8,9)12-2-3(1-11-12)4(10)5(13)14/h1-2,4H,10H2,(H,13,14)
InChIKeyAVTGJXWQLCXTKT-UHFFFAOYSA-N
XLogP0.44
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 ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[1-(trifluoromethyl)pyrazol-4-yl]acetic acid?
The IUPAC name of 2-amino-2-[1-(trifluoromethyl)pyrazol-4-yl]acetic acid (CID 112713671) is 2-amino-2-[1-(trifluoromethyl)pyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-amino-2-[1-(trifluoromethyl)pyrazol-4-yl]acetic acid?
The canonical SMILES for 2-amino-2-[1-(trifluoromethyl)pyrazol-4-yl]acetic acid is NC(C(=O)O)c1cnn(C(F)(F)F)c1.
What is the InChIKey of 2-amino-2-[1-(trifluoromethyl)pyrazol-4-yl]acetic acid?
The InChIKey is AVTGJXWQLCXTKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F3N3O2/c7-6(8,9)12-2-3(1-11-12)4(10)5(13)14/h1-2,4H,10H2,(H,13,14).
What are the key properties of 2-amino-2-[1-(trifluoromethyl)pyrazol-4-yl]acetic acid?
2-amino-2-[1-(trifluoromethyl)pyrazol-4-yl]acetic acid has a molecular weight of 209.13 g/mol, XLogP of 0.44, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-[1-(trifluoromethyl)pyrazol-4-yl]acetic acid is sourced from PubChem (CID 112713671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).