2-amino-2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]acetic acid

C7H8F3N3O2 — CID 82662244

IUPAC2-amino-2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]acetic acid
SMILESCn1cc(C(N)C(=O)O)c(C(F)(F)F)n1
InChIInChI=1S/C7H8F3N3O2/c1-13-2-3(4(11)6(14)15)5(12-13)7(8,9)10/h2,4H,11H2,1H3,(H,14,15)
InChIKeyJVYJBFFCHNKNRD-UHFFFAOYSA-N
MW223.15 g/mol
LogP0.52
Rot. Bonds2

About 2-amino-2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]acetic acid

2-amino-2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]acetic acid (PubChem CID 82662244) has the molecular formula C7H8F3N3O2 and a molecular weight of 223.15 g/mol. Its IUPAC name is 2-amino-2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-amino-2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]acetic acid
PubChem CID82662244
Molecular FormulaC7H8F3N3O2
Molecular Weight223.15 g/mol
Exact Mass223.06
IUPAC Name2-amino-2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]acetic acid
SMILESCn1cc(C(N)C(=O)O)c(C(F)(F)F)n1
InChIInChI=1S/C7H8F3N3O2/c1-13-2-3(4(11)6(14)15)5(12-13)7(8,9)10/h2,4H,11H2,1H3,(H,14,15)
InChIKeyJVYJBFFCHNKNRD-UHFFFAOYSA-N
XLogP0.52
TPSA81.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.15
LogP ≤ 50.52
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-methyl-3-(trifluoromethyl)pyrazol-4-yl]acetic acid?
The IUPAC name of 2-amino-2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]acetic acid (CID 82662244) is 2-amino-2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-amino-2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]acetic acid?
The canonical SMILES for 2-amino-2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]acetic acid is Cn1cc(C(N)C(=O)O)c(C(F)(F)F)n1.
What is the InChIKey of 2-amino-2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]acetic acid?
The InChIKey is JVYJBFFCHNKNRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F3N3O2/c1-13-2-3(4(11)6(14)15)5(12-13)7(8,9)10/h2,4H,11H2,1H3,(H,14,15).
What are the key properties of 2-amino-2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]acetic acid?
2-amino-2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]acetic acid has a molecular weight of 223.15 g/mol, XLogP of 0.52, 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-methyl-3-(trifluoromethyl)pyrazol-4-yl]acetic acid is sourced from PubChem (CID 82662244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).