4,4,4-trifluoro-3-(4-phenylpyrazol-1-yl)butanoic acid

C13H11F3N2O2 — CID 63073223

IUPAC4,4,4-trifluoro-3-(4-phenylpyrazol-1-yl)butanoic acid
SMILESO=C(O)CC(n1cc(-c2ccccc2)cn1)C(F)(F)F
InChIInChI=1S/C13H11F3N2O2/c14-13(15,16)11(6-12(19)20)18-8-10(7-17-18)9-4-2-1-3-5-9/h1-5,7-8,11H,6H2,(H,19,20)
InChIKeyHUXLHFIXFVAKEK-UHFFFAOYSA-N
MW284.24 g/mol
LogP3.13
Rot. Bonds4

About 4,4,4-trifluoro-3-(4-phenylpyrazol-1-yl)butanoic acid

4,4,4-trifluoro-3-(4-phenylpyrazol-1-yl)butanoic acid (PubChem CID 63073223) has the molecular formula C13H11F3N2O2 and a molecular weight of 284.24 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-(4-phenylpyrazol-1-yl)butanoic acid.

Molecular Properties

Compound Name4,4,4-trifluoro-3-(4-phenylpyrazol-1-yl)butanoic acid
PubChem CID63073223
Molecular FormulaC13H11F3N2O2
Molecular Weight284.24 g/mol
Exact Mass284.08
IUPAC Name4,4,4-trifluoro-3-(4-phenylpyrazol-1-yl)butanoic acid
SMILESO=C(O)CC(n1cc(-c2ccccc2)cn1)C(F)(F)F
InChIInChI=1S/C13H11F3N2O2/c14-13(15,16)11(6-12(19)20)18-8-10(7-17-18)9-4-2-1-3-5-9/h1-5,7-8,11H,6H2,(H,19,20)
InChIKeyHUXLHFIXFVAKEK-UHFFFAOYSA-N
XLogP3.13
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.24
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-3-(4-phenylpyrazol-1-yl)butanoic acid?
The IUPAC name of 4,4,4-trifluoro-3-(4-phenylpyrazol-1-yl)butanoic acid (CID 63073223) is 4,4,4-trifluoro-3-(4-phenylpyrazol-1-yl)butanoic acid.
What is the SMILES notation for 4,4,4-trifluoro-3-(4-phenylpyrazol-1-yl)butanoic acid?
The canonical SMILES for 4,4,4-trifluoro-3-(4-phenylpyrazol-1-yl)butanoic acid is O=C(O)CC(n1cc(-c2ccccc2)cn1)C(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-3-(4-phenylpyrazol-1-yl)butanoic acid?
The InChIKey is HUXLHFIXFVAKEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N2O2/c14-13(15,16)11(6-12(19)20)18-8-10(7-17-18)9-4-2-1-3-5-9/h1-5,7-8,11H,6H2,(H,19,20).
What are the key properties of 4,4,4-trifluoro-3-(4-phenylpyrazol-1-yl)butanoic acid?
4,4,4-trifluoro-3-(4-phenylpyrazol-1-yl)butanoic acid has a molecular weight of 284.24 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-3-(4-phenylpyrazol-1-yl)butanoic acid is sourced from PubChem (CID 63073223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).