3-[3-hydroxy-5-oxo-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]propanoic acid

C13H11F3N2O4 — CID 117123174

IUPAC3-[3-hydroxy-5-oxo-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]propanoic acid
SMILESO=C(O)CCc1c(O)n(-c2ccc(C(F)(F)F)cc2)[nH]c1=O
InChIInChI=1S/C13H11F3N2O4/c14-13(15,16)7-1-3-8(4-2-7)18-12(22)9(11(21)17-18)5-6-10(19)20/h1-4,22H,5-6H2,(H,17,21)(H,19,20)
InChIKeyAZHADXCYRWCMOJ-UHFFFAOYSA-N
MW316.24 g/mol
LogP1.91
Rot. Bonds4

About 3-[3-hydroxy-5-oxo-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]propanoic acid

3-[3-hydroxy-5-oxo-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]propanoic acid (PubChem CID 117123174) has the molecular formula C13H11F3N2O4 and a molecular weight of 316.24 g/mol. Its IUPAC name is 3-[3-hydroxy-5-oxo-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-hydroxy-5-oxo-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]propanoic acid
PubChem CID117123174
Molecular FormulaC13H11F3N2O4
Molecular Weight316.24 g/mol
Exact Mass316.07
IUPAC Name3-[3-hydroxy-5-oxo-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]propanoic acid
SMILESO=C(O)CCc1c(O)n(-c2ccc(C(F)(F)F)cc2)[nH]c1=O
InChIInChI=1S/C13H11F3N2O4/c14-13(15,16)7-1-3-8(4-2-7)18-12(22)9(11(21)17-18)5-6-10(19)20/h1-4,22H,5-6H2,(H,17,21)(H,19,20)
InChIKeyAZHADXCYRWCMOJ-UHFFFAOYSA-N
XLogP1.91
TPSA95.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.24
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3-aminopropyl)-3-hydroxy-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-5-one
CID 117123169
3-[3-hydroxy-2-(3-methoxyphenyl)-5-oxo-1H-pyrazol-4-yl]propanoic acid
CID 117123164
4-(2-aminoethyl)-3-hydroxy-2-(4-hydroxyphenyl)-1H-pyrazol-5-one
CID 117123210
3-hydroxy-4-(2-hydroxyethyl)-2-(4-hydroxyphenyl)-1H-pyrazol-5-one
CID 117123206
3-hydroxy-4-(2-hydroxyethyl)-2-(4-methylphenyl)-1H-pyrazol-5-one
CID 117123176
5-[4-(trifluoromethyl)phenyl]pentanamide
CID 162568096
4-(hydroxymethyl)-5-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one
CID 117124060
9-oxo-9-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]nonanoic acid
CID 71523643
3-[5-ethyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]propanoic acid
CID 117124325
4-(2-aminoethyl)-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one
CID 115068762
6-[4-(trifluoromethyl)phenyl]hexanamide
CID 66848410
3-[2-bromo-6-hydroxy-4-(trifluoromethyl)phenyl]propanoic acid
CID 117497965

Frequently Asked Questions

What is the IUPAC name of 3-[3-hydroxy-5-oxo-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]propanoic acid?
The IUPAC name of 3-[3-hydroxy-5-oxo-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]propanoic acid (CID 117123174) is 3-[3-hydroxy-5-oxo-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]propanoic acid.
What is the SMILES notation for 3-[3-hydroxy-5-oxo-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]propanoic acid?
The canonical SMILES for 3-[3-hydroxy-5-oxo-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]propanoic acid is O=C(O)CCc1c(O)n(-c2ccc(C(F)(F)F)cc2)[nH]c1=O.
What is the InChIKey of 3-[3-hydroxy-5-oxo-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]propanoic acid?
The InChIKey is AZHADXCYRWCMOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N2O4/c14-13(15,16)7-1-3-8(4-2-7)18-12(22)9(11(21)17-18)5-6-10(19)20/h1-4,22H,5-6H2,(H,17,21)(H,19,20).
What are the key properties of 3-[3-hydroxy-5-oxo-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]propanoic acid?
3-[3-hydroxy-5-oxo-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]propanoic acid has a molecular weight of 316.24 g/mol, XLogP of 1.91, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-hydroxy-5-oxo-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]propanoic acid is sourced from PubChem (CID 117123174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).