3-[2-(3-hydroxyphenyl)-3-oxo-1H-pyrazol-4-yl]propanoic acid

C12H12N2O4 — CID 115068713

IUPAC3-[2-(3-hydroxyphenyl)-3-oxo-1H-pyrazol-4-yl]propanoic acid
SMILESO=C(O)CCc1c[nH]n(-c2cccc(O)c2)c1=O
InChIInChI=1S/C12H12N2O4/c15-10-3-1-2-9(6-10)14-12(18)8(7-13-14)4-5-11(16)17/h1-3,6-7,13,15H,4-5H2,(H,16,17)
InChIKeyWVZOHIVKVJJKNE-UHFFFAOYSA-N
MW248.24 g/mol
LogP0.89
Rot. Bonds4

About 3-[2-(3-hydroxyphenyl)-3-oxo-1H-pyrazol-4-yl]propanoic acid

3-[2-(3-hydroxyphenyl)-3-oxo-1H-pyrazol-4-yl]propanoic acid (PubChem CID 115068713) has the molecular formula C12H12N2O4 and a molecular weight of 248.24 g/mol. Its IUPAC name is 3-[2-(3-hydroxyphenyl)-3-oxo-1H-pyrazol-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-(3-hydroxyphenyl)-3-oxo-1H-pyrazol-4-yl]propanoic acid
PubChem CID115068713
Molecular FormulaC12H12N2O4
Molecular Weight248.24 g/mol
Exact Mass248.08
IUPAC Name3-[2-(3-hydroxyphenyl)-3-oxo-1H-pyrazol-4-yl]propanoic acid
SMILESO=C(O)CCc1c[nH]n(-c2cccc(O)c2)c1=O
InChIInChI=1S/C12H12N2O4/c15-10-3-1-2-9(6-10)14-12(18)8(7-13-14)4-5-11(16)17/h1-3,6-7,13,15H,4-5H2,(H,16,17)
InChIKeyWVZOHIVKVJJKNE-UHFFFAOYSA-N
XLogP0.89
TPSA95.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 50.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-(3-hydroxyphenyl)-3-oxo-5-propan-2-yl-1H-pyrazol-4-yl]propanoic acid
CID 117124050
2-[3-oxo-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]acetic acid
CID 115068704
3-[1-(3-hydroxyphenyl)triazol-4-yl]propanoic acid
CID 82369403
2-[2-(3-hydroxyphenyl)-5-oxo-1H-pyrazol-4-yl]acetic acid
CID 83895937
3-(3-hydroxyphenyl)propanoic acid;3-phenylpropanoic acid
CID 175603484
4-(aminomethyl)-5-ethyl-2-(3-hydroxyphenyl)-1H-pyrazol-3-one
CID 117123879
3-[3-hydroxy-2-(3-methoxyphenyl)-5-oxo-1H-pyrazol-4-yl]propanoic acid
CID 117123164
3-(5-hydroxy-1H-indol-3-yl)propanoic acid;hydrochloride
CID 142678890
benzene-1,3-diol;2-[2-(carboxymethyl)phenyl]acetic acid
CID 21468463
3-[8-(3-hydroxyphenyl)-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl]propanoic acid
CID 68939353
4-(3-hydroxyphenyl)-1,2,4-triazolidine-3,5-dione
CID 107409889
3-(2-amino-3-hydroxyphenyl)propanoic acid
CID 131073372

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-hydroxyphenyl)-3-oxo-1H-pyrazol-4-yl]propanoic acid?
The IUPAC name of 3-[2-(3-hydroxyphenyl)-3-oxo-1H-pyrazol-4-yl]propanoic acid (CID 115068713) is 3-[2-(3-hydroxyphenyl)-3-oxo-1H-pyrazol-4-yl]propanoic acid.
What is the SMILES notation for 3-[2-(3-hydroxyphenyl)-3-oxo-1H-pyrazol-4-yl]propanoic acid?
The canonical SMILES for 3-[2-(3-hydroxyphenyl)-3-oxo-1H-pyrazol-4-yl]propanoic acid is O=C(O)CCc1c[nH]n(-c2cccc(O)c2)c1=O.
What is the InChIKey of 3-[2-(3-hydroxyphenyl)-3-oxo-1H-pyrazol-4-yl]propanoic acid?
The InChIKey is WVZOHIVKVJJKNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O4/c15-10-3-1-2-9(6-10)14-12(18)8(7-13-14)4-5-11(16)17/h1-3,6-7,13,15H,4-5H2,(H,16,17).
What are the key properties of 3-[2-(3-hydroxyphenyl)-3-oxo-1H-pyrazol-4-yl]propanoic acid?
3-[2-(3-hydroxyphenyl)-3-oxo-1H-pyrazol-4-yl]propanoic acid has a molecular weight of 248.24 g/mol, XLogP of 0.89, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-hydroxyphenyl)-3-oxo-1H-pyrazol-4-yl]propanoic acid is sourced from PubChem (CID 115068713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).