2-[5-amino-3-(trifluoromethyl)pyrazol-1-yl]acetic acid

C6H6F3N3O2 — CID 90642858

IUPAC2-[5-amino-3-(trifluoromethyl)pyrazol-1-yl]acetic acid
SMILESNc1cc(C(F)(F)F)nn1CC(=O)O
InChIInChI=1S/C6H6F3N3O2/c7-6(8,9)3-1-4(10)12(11-3)2-5(13)14/h1H,2,10H2,(H,13,14)
InChIKeyWAFWHQRTDOMELO-UHFFFAOYSA-N
MW209.13 g/mol
LogP0.57
Rot. Bonds2

About 2-[5-amino-3-(trifluoromethyl)pyrazol-1-yl]acetic acid

2-[5-amino-3-(trifluoromethyl)pyrazol-1-yl]acetic acid (PubChem CID 90642858) has the molecular formula C6H6F3N3O2 and a molecular weight of 209.13 g/mol. Its IUPAC name is 2-[5-amino-3-(trifluoromethyl)pyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-amino-3-(trifluoromethyl)pyrazol-1-yl]acetic acid
PubChem CID90642858
Molecular FormulaC6H6F3N3O2
Molecular Weight209.13 g/mol
Exact Mass209.04
IUPAC Name2-[5-amino-3-(trifluoromethyl)pyrazol-1-yl]acetic acid
SMILESNc1cc(C(F)(F)F)nn1CC(=O)O
InChIInChI=1S/C6H6F3N3O2/c7-6(8,9)3-1-4(10)12(11-3)2-5(13)14/h1H,2,10H2,(H,13,14)
InChIKeyWAFWHQRTDOMELO-UHFFFAOYSA-N
XLogP0.57
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 ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[5-amino-3-(trifluoromethyl)pyrazol-1-yl]acetic acid?
The IUPAC name of 2-[5-amino-3-(trifluoromethyl)pyrazol-1-yl]acetic acid (CID 90642858) is 2-[5-amino-3-(trifluoromethyl)pyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[5-amino-3-(trifluoromethyl)pyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[5-amino-3-(trifluoromethyl)pyrazol-1-yl]acetic acid is Nc1cc(C(F)(F)F)nn1CC(=O)O.
What is the InChIKey of 2-[5-amino-3-(trifluoromethyl)pyrazol-1-yl]acetic acid?
The InChIKey is WAFWHQRTDOMELO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F3N3O2/c7-6(8,9)3-1-4(10)12(11-3)2-5(13)14/h1H,2,10H2,(H,13,14).
What are the key properties of 2-[5-amino-3-(trifluoromethyl)pyrazol-1-yl]acetic acid?
2-[5-amino-3-(trifluoromethyl)pyrazol-1-yl]acetic acid has a molecular weight of 209.13 g/mol, XLogP of 0.57, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-amino-3-(trifluoromethyl)pyrazol-1-yl]acetic acid is sourced from PubChem (CID 90642858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).