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

C11H15F3N4O3 — CID 79791918

IUPAC3,3,3-trifluoro-2-methyl-2-[[methyl-[(1-methylpyrazol-4-yl)methyl]carbamoyl]amino]propanoic acid
SMILESCN(Cc1cnn(C)c1)C(=O)NC(C)(C(=O)O)C(F)(F)F
InChIInChI=1S/C11H15F3N4O3/c1-10(8(19)20,11(12,13)14)16-9(21)17(2)5-7-4-15-18(3)6-7/h4,6H,5H2,1-3H3,(H,16,21)(H,19,20)
InChIKeySEYCQOKZOOAMGG-UHFFFAOYSA-N
MW308.26 g/mol
LogP0.97
Rot. Bonds4

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

3,3,3-trifluoro-2-methyl-2-[[methyl-[(1-methylpyrazol-4-yl)methyl]carbamoyl]amino]propanoic acid (PubChem CID 79791918) has the molecular formula C11H15F3N4O3 and a molecular weight of 308.26 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-methyl-2-[[methyl-[(1-methylpyrazol-4-yl)methyl]carbamoyl]amino]propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-methyl-2-[[methyl-[(1-methylpyrazol-4-yl)methyl]carbamoyl]amino]propanoic acid
PubChem CID79791918
Molecular FormulaC11H15F3N4O3
Molecular Weight308.26 g/mol
Exact Mass308.11
IUPAC Name3,3,3-trifluoro-2-methyl-2-[[methyl-[(1-methylpyrazol-4-yl)methyl]carbamoyl]amino]propanoic acid
SMILESCN(Cc1cnn(C)c1)C(=O)NC(C)(C(=O)O)C(F)(F)F
InChIInChI=1S/C11H15F3N4O3/c1-10(8(19)20,11(12,13)14)16-9(21)17(2)5-7-4-15-18(3)6-7/h4,6H,5H2,1-3H3,(H,16,21)(H,19,20)
InChIKeySEYCQOKZOOAMGG-UHFFFAOYSA-N
XLogP0.97
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.26
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-[[methyl-[(1-methylpyrazol-4-yl)methyl]carbamoyl]amino]propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-methyl-2-[[methyl-[(1-methylpyrazol-4-yl)methyl]carbamoyl]amino]propanoic acid (CID 79791918) is 3,3,3-trifluoro-2-methyl-2-[[methyl-[(1-methylpyrazol-4-yl)methyl]carbamoyl]amino]propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-methyl-2-[[methyl-[(1-methylpyrazol-4-yl)methyl]carbamoyl]amino]propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-methyl-2-[[methyl-[(1-methylpyrazol-4-yl)methyl]carbamoyl]amino]propanoic acid is CN(Cc1cnn(C)c1)C(=O)NC(C)(C(=O)O)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-methyl-2-[[methyl-[(1-methylpyrazol-4-yl)methyl]carbamoyl]amino]propanoic acid?
The InChIKey is SEYCQOKZOOAMGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N4O3/c1-10(8(19)20,11(12,13)14)16-9(21)17(2)5-7-4-15-18(3)6-7/h4,6H,5H2,1-3H3,(H,16,21)(H,19,20).
What are the key properties of 3,3,3-trifluoro-2-methyl-2-[[methyl-[(1-methylpyrazol-4-yl)methyl]carbamoyl]amino]propanoic acid?
3,3,3-trifluoro-2-methyl-2-[[methyl-[(1-methylpyrazol-4-yl)methyl]carbamoyl]amino]propanoic acid has a molecular weight of 308.26 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-[[methyl-[(1-methylpyrazol-4-yl)methyl]carbamoyl]amino]propanoic acid is sourced from PubChem (CID 79791918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).