2-[4-[10-hydroxy-9-oxo-10-(trifluoromethyl)anthracen-1-yl]pyrazol-1-yl]propanoic acid

C21H15F3N2O4 — CID 155513674

IUPAC2-[4-[10-hydroxy-9-oxo-10-(trifluoromethyl)anthracen-1-yl]pyrazol-1-yl]propanoic acid
SMILESCC(C(=O)O)n1cc(-c2cccc3c2C(=O)c2ccccc2C3(O)C(F)(F)F)cn1
InChIInChI=1S/C21H15F3N2O4/c1-11(19(28)29)26-10-12(9-25-26)13-6-4-8-16-17(13)18(27)14-5-2-3-7-15(14)20(16,30)21(22,23)24/h2-11,30H,1H3,(H,28,29)
InChIKeyWCPRXVWWCVQOSC-UHFFFAOYSA-N
MW416.36 g/mol
LogP3.54
Rot. Bonds3

About 2-[4-[10-hydroxy-9-oxo-10-(trifluoromethyl)anthracen-1-yl]pyrazol-1-yl]propanoic acid

2-[4-[10-hydroxy-9-oxo-10-(trifluoromethyl)anthracen-1-yl]pyrazol-1-yl]propanoic acid (PubChem CID 155513674) has the molecular formula C21H15F3N2O4 and a molecular weight of 416.36 g/mol. Its IUPAC name is 2-[4-[10-hydroxy-9-oxo-10-(trifluoromethyl)anthracen-1-yl]pyrazol-1-yl]propanoic acid.

Molecular Properties

Compound Name2-[4-[10-hydroxy-9-oxo-10-(trifluoromethyl)anthracen-1-yl]pyrazol-1-yl]propanoic acid
PubChem CID155513674
Molecular FormulaC21H15F3N2O4
Molecular Weight416.36 g/mol
Exact Mass416.10
IUPAC Name2-[4-[10-hydroxy-9-oxo-10-(trifluoromethyl)anthracen-1-yl]pyrazol-1-yl]propanoic acid
SMILESCC(C(=O)O)n1cc(-c2cccc3c2C(=O)c2ccccc2C3(O)C(F)(F)F)cn1
InChIInChI=1S/C21H15F3N2O4/c1-11(19(28)29)26-10-12(9-25-26)13-6-4-8-16-17(13)18(27)14-5-2-3-7-15(14)20(16,30)21(22,23)24/h2-11,30H,1H3,(H,28,29)
InChIKeyWCPRXVWWCVQOSC-UHFFFAOYSA-N
XLogP3.54
TPSA92.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.36
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[10-hydroxy-9-oxo-10-(trifluoromethyl)anthracen-1-yl]pyrazol-1-yl]propanoic acid?
The IUPAC name of 2-[4-[10-hydroxy-9-oxo-10-(trifluoromethyl)anthracen-1-yl]pyrazol-1-yl]propanoic acid (CID 155513674) is 2-[4-[10-hydroxy-9-oxo-10-(trifluoromethyl)anthracen-1-yl]pyrazol-1-yl]propanoic acid.
What is the SMILES notation for 2-[4-[10-hydroxy-9-oxo-10-(trifluoromethyl)anthracen-1-yl]pyrazol-1-yl]propanoic acid?
The canonical SMILES for 2-[4-[10-hydroxy-9-oxo-10-(trifluoromethyl)anthracen-1-yl]pyrazol-1-yl]propanoic acid is CC(C(=O)O)n1cc(-c2cccc3c2C(=O)c2ccccc2C3(O)C(F)(F)F)cn1.
What is the InChIKey of 2-[4-[10-hydroxy-9-oxo-10-(trifluoromethyl)anthracen-1-yl]pyrazol-1-yl]propanoic acid?
The InChIKey is WCPRXVWWCVQOSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N2O4/c1-11(19(28)29)26-10-12(9-25-26)13-6-4-8-16-17(13)18(27)14-5-2-3-7-15(14)20(16,30)21(22,23)24/h2-11,30H,1H3,(H,28,29).
What are the key properties of 2-[4-[10-hydroxy-9-oxo-10-(trifluoromethyl)anthracen-1-yl]pyrazol-1-yl]propanoic acid?
2-[4-[10-hydroxy-9-oxo-10-(trifluoromethyl)anthracen-1-yl]pyrazol-1-yl]propanoic acid has a molecular weight of 416.36 g/mol, XLogP of 3.54, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[10-hydroxy-9-oxo-10-(trifluoromethyl)anthracen-1-yl]pyrazol-1-yl]propanoic acid is sourced from PubChem (CID 155513674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).