3,3,3-trifluoro-2-methyl-2-(2-pyrazol-1-ylpropanoylamino)propanoic acid

C10H12F3N3O3 — CID 79796411

IUPAC3,3,3-trifluoro-2-methyl-2-(2-pyrazol-1-ylpropanoylamino)propanoic acid
SMILESCC(C(=O)NC(C)(C(=O)O)C(F)(F)F)n1cccn1
InChIInChI=1S/C10H12F3N3O3/c1-6(16-5-3-4-14-16)7(17)15-9(2,8(18)19)10(11,12)13/h3-6H,1-2H3,(H,15,17)(H,18,19)
InChIKeyPBEWHYZGVRLEPH-UHFFFAOYSA-N
MW279.22 g/mol
LogP0.97
Rot. Bonds4

About 3,3,3-trifluoro-2-methyl-2-(2-pyrazol-1-ylpropanoylamino)propanoic acid

3,3,3-trifluoro-2-methyl-2-(2-pyrazol-1-ylpropanoylamino)propanoic acid (PubChem CID 79796411) has the molecular formula C10H12F3N3O3 and a molecular weight of 279.22 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-methyl-2-(2-pyrazol-1-ylpropanoylamino)propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-methyl-2-(2-pyrazol-1-ylpropanoylamino)propanoic acid
PubChem CID79796411
Molecular FormulaC10H12F3N3O3
Molecular Weight279.22 g/mol
Exact Mass279.08
IUPAC Name3,3,3-trifluoro-2-methyl-2-(2-pyrazol-1-ylpropanoylamino)propanoic acid
SMILESCC(C(=O)NC(C)(C(=O)O)C(F)(F)F)n1cccn1
InChIInChI=1S/C10H12F3N3O3/c1-6(16-5-3-4-14-16)7(17)15-9(2,8(18)19)10(11,12)13/h3-6H,1-2H3,(H,15,17)(H,18,19)
InChIKeyPBEWHYZGVRLEPH-UHFFFAOYSA-N
XLogP0.97
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.22
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-methyl-2-(2-pyrazol-1-ylpropanoylamino)propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-methyl-2-(2-pyrazol-1-ylpropanoylamino)propanoic acid (CID 79796411) is 3,3,3-trifluoro-2-methyl-2-(2-pyrazol-1-ylpropanoylamino)propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-methyl-2-(2-pyrazol-1-ylpropanoylamino)propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-methyl-2-(2-pyrazol-1-ylpropanoylamino)propanoic acid is CC(C(=O)NC(C)(C(=O)O)C(F)(F)F)n1cccn1.
What is the InChIKey of 3,3,3-trifluoro-2-methyl-2-(2-pyrazol-1-ylpropanoylamino)propanoic acid?
The InChIKey is PBEWHYZGVRLEPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3N3O3/c1-6(16-5-3-4-14-16)7(17)15-9(2,8(18)19)10(11,12)13/h3-6H,1-2H3,(H,15,17)(H,18,19).
What are the key properties of 3,3,3-trifluoro-2-methyl-2-(2-pyrazol-1-ylpropanoylamino)propanoic acid?
3,3,3-trifluoro-2-methyl-2-(2-pyrazol-1-ylpropanoylamino)propanoic acid has a molecular weight of 279.22 g/mol, XLogP of 0.97, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-methyl-2-(2-pyrazol-1-ylpropanoylamino)propanoic acid is sourced from PubChem (CID 79796411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).