4-oxo-4-[4-[3-(trifluoromethyl)pyrazol-1-yl]anilino]butanoic acid

C14H12F3N3O3 — CID 2812274

IUPAC4-oxo-4-[4-[3-(trifluoromethyl)pyrazol-1-yl]anilino]butanoic acid
SMILESO=C(O)CCC(=O)Nc1ccc(-n2ccc(C(F)(F)F)n2)cc1
InChIInChI=1S/C14H12F3N3O3/c15-14(16,17)11-7-8-20(19-11)10-3-1-9(2-4-10)18-12(21)5-6-13(22)23/h1-4,7-8H,5-6H2,(H,18,21)(H,22,23)
InChIKeyZOCCRSJDSHXHOT-UHFFFAOYSA-N
MW327.26 g/mol
LogP2.69
Rot. Bonds5

About 4-oxo-4-[4-[3-(trifluoromethyl)pyrazol-1-yl]anilino]butanoic acid

4-oxo-4-[4-[3-(trifluoromethyl)pyrazol-1-yl]anilino]butanoic acid (PubChem CID 2812274) has the molecular formula C14H12F3N3O3 and a molecular weight of 327.26 g/mol. Its IUPAC name is 4-oxo-4-[4-[3-(trifluoromethyl)pyrazol-1-yl]anilino]butanoic acid.

Molecular Properties

Compound Name4-oxo-4-[4-[3-(trifluoromethyl)pyrazol-1-yl]anilino]butanoic acid
PubChem CID2812274
Molecular FormulaC14H12F3N3O3
Molecular Weight327.26 g/mol
Exact Mass327.08
IUPAC Name4-oxo-4-[4-[3-(trifluoromethyl)pyrazol-1-yl]anilino]butanoic acid
SMILESO=C(O)CCC(=O)Nc1ccc(-n2ccc(C(F)(F)F)n2)cc1
InChIInChI=1S/C14H12F3N3O3/c15-14(16,17)11-7-8-20(19-11)10-3-1-9(2-4-10)18-12(21)5-6-13(22)23/h1-4,7-8H,5-6H2,(H,18,21)(H,22,23)
InChIKeyZOCCRSJDSHXHOT-UHFFFAOYSA-N
XLogP2.69
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.26
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-[4-[3-(trifluoromethyl)pyrazol-1-yl]anilino]butanoic acid?
The IUPAC name of 4-oxo-4-[4-[3-(trifluoromethyl)pyrazol-1-yl]anilino]butanoic acid (CID 2812274) is 4-oxo-4-[4-[3-(trifluoromethyl)pyrazol-1-yl]anilino]butanoic acid.
What is the SMILES notation for 4-oxo-4-[4-[3-(trifluoromethyl)pyrazol-1-yl]anilino]butanoic acid?
The canonical SMILES for 4-oxo-4-[4-[3-(trifluoromethyl)pyrazol-1-yl]anilino]butanoic acid is O=C(O)CCC(=O)Nc1ccc(-n2ccc(C(F)(F)F)n2)cc1.
What is the InChIKey of 4-oxo-4-[4-[3-(trifluoromethyl)pyrazol-1-yl]anilino]butanoic acid?
The InChIKey is ZOCCRSJDSHXHOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3N3O3/c15-14(16,17)11-7-8-20(19-11)10-3-1-9(2-4-10)18-12(21)5-6-13(22)23/h1-4,7-8H,5-6H2,(H,18,21)(H,22,23).
What are the key properties of 4-oxo-4-[4-[3-(trifluoromethyl)pyrazol-1-yl]anilino]butanoic acid?
4-oxo-4-[4-[3-(trifluoromethyl)pyrazol-1-yl]anilino]butanoic acid has a molecular weight of 327.26 g/mol, XLogP of 2.69, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-[4-[3-(trifluoromethyl)pyrazol-1-yl]anilino]butanoic acid is sourced from PubChem (CID 2812274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).