3,3,3-trifluoro-2-[[(1-propan-2-ylpyrazol-3-yl)amino]methyl]propanoic acid

C10H14F3N3O2 — CID 114251001

IUPAC3,3,3-trifluoro-2-[[(1-propan-2-ylpyrazol-3-yl)amino]methyl]propanoic acid
SMILESCC(C)n1ccc(NCC(C(=O)O)C(F)(F)F)n1
InChIInChI=1S/C10H14F3N3O2/c1-6(2)16-4-3-8(15-16)14-5-7(9(17)18)10(11,12)13/h3-4,6-7H,5H2,1-2H3,(H,14,15)(H,17,18)
InChIKeyLBEGNXJNWRKDGL-UHFFFAOYSA-N
MW265.24 g/mol
LogP2.14
Rot. Bonds5

About 3,3,3-trifluoro-2-[[(1-propan-2-ylpyrazol-3-yl)amino]methyl]propanoic acid

3,3,3-trifluoro-2-[[(1-propan-2-ylpyrazol-3-yl)amino]methyl]propanoic acid (PubChem CID 114251001) has the molecular formula C10H14F3N3O2 and a molecular weight of 265.24 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[[(1-propan-2-ylpyrazol-3-yl)amino]methyl]propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[[(1-propan-2-ylpyrazol-3-yl)amino]methyl]propanoic acid
PubChem CID114251001
Molecular FormulaC10H14F3N3O2
Molecular Weight265.24 g/mol
Exact Mass265.10
IUPAC Name3,3,3-trifluoro-2-[[(1-propan-2-ylpyrazol-3-yl)amino]methyl]propanoic acid
SMILESCC(C)n1ccc(NCC(C(=O)O)C(F)(F)F)n1
InChIInChI=1S/C10H14F3N3O2/c1-6(2)16-4-3-8(15-16)14-5-7(9(17)18)10(11,12)13/h3-4,6-7H,5H2,1-2H3,(H,14,15)(H,17,18)
InChIKeyLBEGNXJNWRKDGL-UHFFFAOYSA-N
XLogP2.14
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.24
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3,3,3-trifluoro-2-[[(1-propan-2-ylpyrazol-3-yl)amino]methyl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[[(1-propan-2-ylpyrazol-3-yl)amino]methyl]propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-[[(1-propan-2-ylpyrazol-3-yl)amino]methyl]propanoic acid (CID 114251001) is 3,3,3-trifluoro-2-[[(1-propan-2-ylpyrazol-3-yl)amino]methyl]propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-[[(1-propan-2-ylpyrazol-3-yl)amino]methyl]propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-[[(1-propan-2-ylpyrazol-3-yl)amino]methyl]propanoic acid is CC(C)n1ccc(NCC(C(=O)O)C(F)(F)F)n1.
What is the InChIKey of 3,3,3-trifluoro-2-[[(1-propan-2-ylpyrazol-3-yl)amino]methyl]propanoic acid?
The InChIKey is LBEGNXJNWRKDGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3N3O2/c1-6(2)16-4-3-8(15-16)14-5-7(9(17)18)10(11,12)13/h3-4,6-7H,5H2,1-2H3,(H,14,15)(H,17,18).
What are the key properties of 3,3,3-trifluoro-2-[[(1-propan-2-ylpyrazol-3-yl)amino]methyl]propanoic acid?
3,3,3-trifluoro-2-[[(1-propan-2-ylpyrazol-3-yl)amino]methyl]propanoic acid has a molecular weight of 265.24 g/mol, XLogP of 2.14, 5 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-[[(1-propan-2-ylpyrazol-3-yl)amino]methyl]propanoic acid is sourced from PubChem (CID 114251001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).