3,3,3-trifluoro-2-[[(1-methyl-3-propan-2-ylpyrazol-4-yl)amino]methyl]propanoic acid

C11H16F3N3O2 — CID 114262518

IUPAC3,3,3-trifluoro-2-[[(1-methyl-3-propan-2-ylpyrazol-4-yl)amino]methyl]propanoic acid
SMILESCC(C)c1nn(C)cc1NCC(C(=O)O)C(F)(F)F
InChIInChI=1S/C11H16F3N3O2/c1-6(2)9-8(5-17(3)16-9)15-4-7(10(18)19)11(12,13)14/h5-7,15H,4H2,1-3H3,(H,18,19)
InChIKeyOHVIEYBPYQIESJ-UHFFFAOYSA-N
MW279.26 g/mol
LogP2.22
Rot. Bonds5

About 3,3,3-trifluoro-2-[[(1-methyl-3-propan-2-ylpyrazol-4-yl)amino]methyl]propanoic acid

3,3,3-trifluoro-2-[[(1-methyl-3-propan-2-ylpyrazol-4-yl)amino]methyl]propanoic acid (PubChem CID 114262518) has the molecular formula C11H16F3N3O2 and a molecular weight of 279.26 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[[(1-methyl-3-propan-2-ylpyrazol-4-yl)amino]methyl]propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[[(1-methyl-3-propan-2-ylpyrazol-4-yl)amino]methyl]propanoic acid
PubChem CID114262518
Molecular FormulaC11H16F3N3O2
Molecular Weight279.26 g/mol
Exact Mass279.12
IUPAC Name3,3,3-trifluoro-2-[[(1-methyl-3-propan-2-ylpyrazol-4-yl)amino]methyl]propanoic acid
SMILESCC(C)c1nn(C)cc1NCC(C(=O)O)C(F)(F)F
InChIInChI=1S/C11H16F3N3O2/c1-6(2)9-8(5-17(3)16-9)15-4-7(10(18)19)11(12,13)14/h5-7,15H,4H2,1-3H3,(H,18,19)
InChIKeyOHVIEYBPYQIESJ-UHFFFAOYSA-N
XLogP2.22
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.26
LogP ≤ 52.22
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-[[(1-methyl-3-propan-2-ylpyrazol-4-yl)amino]methyl]propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-[[(1-methyl-3-propan-2-ylpyrazol-4-yl)amino]methyl]propanoic acid (CID 114262518) is 3,3,3-trifluoro-2-[[(1-methyl-3-propan-2-ylpyrazol-4-yl)amino]methyl]propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-[[(1-methyl-3-propan-2-ylpyrazol-4-yl)amino]methyl]propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-[[(1-methyl-3-propan-2-ylpyrazol-4-yl)amino]methyl]propanoic acid is CC(C)c1nn(C)cc1NCC(C(=O)O)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-[[(1-methyl-3-propan-2-ylpyrazol-4-yl)amino]methyl]propanoic acid?
The InChIKey is OHVIEYBPYQIESJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3N3O2/c1-6(2)9-8(5-17(3)16-9)15-4-7(10(18)19)11(12,13)14/h5-7,15H,4H2,1-3H3,(H,18,19).
What are the key properties of 3,3,3-trifluoro-2-[[(1-methyl-3-propan-2-ylpyrazol-4-yl)amino]methyl]propanoic acid?
3,3,3-trifluoro-2-[[(1-methyl-3-propan-2-ylpyrazol-4-yl)amino]methyl]propanoic acid has a molecular weight of 279.26 g/mol, XLogP of 2.22, 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-methyl-3-propan-2-ylpyrazol-4-yl)amino]methyl]propanoic acid is sourced from PubChem (CID 114262518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).