3-oxo-2-[(1-propan-2-ylpyrazol-4-yl)methyl]-3-[N-propan-2-yl-3-(trifluoromethyl)anilino]propanoic acid

C20H24F3N3O3 — CID 68509081

IUPAC3-oxo-2-[(1-propan-2-ylpyrazol-4-yl)methyl]-3-[N-propan-2-yl-3-(trifluoromethyl)anilino]propanoic acid
SMILESCC(C)N(C(=O)C(Cc1cnn(C(C)C)c1)C(=O)O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H24F3N3O3/c1-12(2)25-11-14(10-24-25)8-17(19(28)29)18(27)26(13(3)4)16-7-5-6-15(9-16)20(21,22)23/h5-7,9-13,17H,8H2,1-4H3,(H,28,29)
InChIKeyWRWWJMHKTGOQFK-UHFFFAOYSA-N
MW411.42 g/mol
LogP4.17
Rot. Bonds7

About 3-oxo-2-[(1-propan-2-ylpyrazol-4-yl)methyl]-3-[N-propan-2-yl-3-(trifluoromethyl)anilino]propanoic acid

3-oxo-2-[(1-propan-2-ylpyrazol-4-yl)methyl]-3-[N-propan-2-yl-3-(trifluoromethyl)anilino]propanoic acid (PubChem CID 68509081) has the molecular formula C20H24F3N3O3 and a molecular weight of 411.42 g/mol. Its IUPAC name is 3-oxo-2-[(1-propan-2-ylpyrazol-4-yl)methyl]-3-[N-propan-2-yl-3-(trifluoromethyl)anilino]propanoic acid.

Molecular Properties

Compound Name3-oxo-2-[(1-propan-2-ylpyrazol-4-yl)methyl]-3-[N-propan-2-yl-3-(trifluoromethyl)anilino]propanoic acid
PubChem CID68509081
Molecular FormulaC20H24F3N3O3
Molecular Weight411.42 g/mol
Exact Mass411.18
IUPAC Name3-oxo-2-[(1-propan-2-ylpyrazol-4-yl)methyl]-3-[N-propan-2-yl-3-(trifluoromethyl)anilino]propanoic acid
SMILESCC(C)N(C(=O)C(Cc1cnn(C(C)C)c1)C(=O)O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H24F3N3O3/c1-12(2)25-11-14(10-24-25)8-17(19(28)29)18(27)26(13(3)4)16-7-5-6-15(9-16)20(21,22)23/h5-7,9-13,17H,8H2,1-4H3,(H,28,29)
InChIKeyWRWWJMHKTGOQFK-UHFFFAOYSA-N
XLogP4.17
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.42
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-oxo-2-[(1-propan-2-ylpyrazol-4-yl)methyl]-3-[N-propan-2-yl-3-(trifluoromethyl)anilino]propanoic acid?
The IUPAC name of 3-oxo-2-[(1-propan-2-ylpyrazol-4-yl)methyl]-3-[N-propan-2-yl-3-(trifluoromethyl)anilino]propanoic acid (CID 68509081) is 3-oxo-2-[(1-propan-2-ylpyrazol-4-yl)methyl]-3-[N-propan-2-yl-3-(trifluoromethyl)anilino]propanoic acid.
What is the SMILES notation for 3-oxo-2-[(1-propan-2-ylpyrazol-4-yl)methyl]-3-[N-propan-2-yl-3-(trifluoromethyl)anilino]propanoic acid?
The canonical SMILES for 3-oxo-2-[(1-propan-2-ylpyrazol-4-yl)methyl]-3-[N-propan-2-yl-3-(trifluoromethyl)anilino]propanoic acid is CC(C)N(C(=O)C(Cc1cnn(C(C)C)c1)C(=O)O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-oxo-2-[(1-propan-2-ylpyrazol-4-yl)methyl]-3-[N-propan-2-yl-3-(trifluoromethyl)anilino]propanoic acid?
The InChIKey is WRWWJMHKTGOQFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F3N3O3/c1-12(2)25-11-14(10-24-25)8-17(19(28)29)18(27)26(13(3)4)16-7-5-6-15(9-16)20(21,22)23/h5-7,9-13,17H,8H2,1-4H3,(H,28,29).
What are the key properties of 3-oxo-2-[(1-propan-2-ylpyrazol-4-yl)methyl]-3-[N-propan-2-yl-3-(trifluoromethyl)anilino]propanoic acid?
3-oxo-2-[(1-propan-2-ylpyrazol-4-yl)methyl]-3-[N-propan-2-yl-3-(trifluoromethyl)anilino]propanoic acid has a molecular weight of 411.42 g/mol, XLogP of 4.17, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-2-[(1-propan-2-ylpyrazol-4-yl)methyl]-3-[N-propan-2-yl-3-(trifluoromethyl)anilino]propanoic acid is sourced from PubChem (CID 68509081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).