2-amino-3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]propanoic acid

C7H8F3N3O2 — CID 82662243

IUPAC2-amino-3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]propanoic acid
SMILESNC(Cc1cn[nH]c1C(F)(F)F)C(=O)O
InChIInChI=1S/C7H8F3N3O2/c8-7(9,10)5-3(2-12-13-5)1-4(11)6(14)15/h2,4H,1,11H2,(H,12,13)(H,14,15)
InChIKeyOIIQGXBAVJMXLC-UHFFFAOYSA-N
MW223.15 g/mol
LogP0.38
Rot. Bonds3

About 2-amino-3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]propanoic acid

2-amino-3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]propanoic acid (PubChem CID 82662243) has the molecular formula C7H8F3N3O2 and a molecular weight of 223.15 g/mol. Its IUPAC name is 2-amino-3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]propanoic acid
PubChem CID82662243
Molecular FormulaC7H8F3N3O2
Molecular Weight223.15 g/mol
Exact Mass223.06
IUPAC Name2-amino-3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]propanoic acid
SMILESNC(Cc1cn[nH]c1C(F)(F)F)C(=O)O
InChIInChI=1S/C7H8F3N3O2/c8-7(9,10)5-3(2-12-13-5)1-4(11)6(14)15/h2,4H,1,11H2,(H,12,13)(H,14,15)
InChIKeyOIIQGXBAVJMXLC-UHFFFAOYSA-N
XLogP0.38
TPSA92.00 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.15
LogP ≤ 50.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]propanoic acid?
The IUPAC name of 2-amino-3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]propanoic acid (CID 82662243) is 2-amino-3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]propanoic acid.
What is the SMILES notation for 2-amino-3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]propanoic acid?
The canonical SMILES for 2-amino-3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]propanoic acid is NC(Cc1cn[nH]c1C(F)(F)F)C(=O)O.
What is the InChIKey of 2-amino-3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]propanoic acid?
The InChIKey is OIIQGXBAVJMXLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F3N3O2/c8-7(9,10)5-3(2-12-13-5)1-4(11)6(14)15/h2,4H,1,11H2,(H,12,13)(H,14,15).
What are the key properties of 2-amino-3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]propanoic acid?
2-amino-3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]propanoic acid has a molecular weight of 223.15 g/mol, XLogP of 0.38, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]propanoic acid is sourced from PubChem (CID 82662243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).