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

C13H14N2O5 — CID 117123164

IUPAC3-[3-hydroxy-2-(3-methoxyphenyl)-5-oxo-1H-pyrazol-4-yl]propanoic acid
SMILESCOc1cccc(-n2[nH]c(=O)c(CCC(=O)O)c2O)c1
InChIInChI=1S/C13H14N2O5/c1-20-9-4-2-3-8(7-9)15-13(19)10(12(18)14-15)5-6-11(16)17/h2-4,7,19H,5-6H2,1H3,(H,14,18)(H,16,17)
InChIKeyIFTDJSGMBLFRTN-UHFFFAOYSA-N
MW278.26 g/mol
LogP0.90
Rot. Bonds5

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

3-[3-hydroxy-2-(3-methoxyphenyl)-5-oxo-1H-pyrazol-4-yl]propanoic acid (PubChem CID 117123164) has the molecular formula C13H14N2O5 and a molecular weight of 278.26 g/mol. Its IUPAC name is 3-[3-hydroxy-2-(3-methoxyphenyl)-5-oxo-1H-pyrazol-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-hydroxy-2-(3-methoxyphenyl)-5-oxo-1H-pyrazol-4-yl]propanoic acid
PubChem CID117123164
Molecular FormulaC13H14N2O5
Molecular Weight278.26 g/mol
Exact Mass278.09
IUPAC Name3-[3-hydroxy-2-(3-methoxyphenyl)-5-oxo-1H-pyrazol-4-yl]propanoic acid
SMILESCOc1cccc(-n2[nH]c(=O)c(CCC(=O)O)c2O)c1
InChIInChI=1S/C13H14N2O5/c1-20-9-4-2-3-8(7-9)15-13(19)10(12(18)14-15)5-6-11(16)17/h2-4,7,19H,5-6H2,1H3,(H,14,18)(H,16,17)
InChIKeyIFTDJSGMBLFRTN-UHFFFAOYSA-N
XLogP0.90
TPSA104.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.26
LogP ≤ 50.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-[3-hydroxy-5-oxo-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]propanoic acid
CID 117123174
3-hydroxy-4-(2-hydroxyethyl)-2-(3-methylphenyl)-1H-pyrazol-5-one
CID 117123118
2-(3-methoxyphenyl)-3-oxo-1H-pyrazole-5-carboxylic acid
CID 66920137
3-[2-(3-hydroxyphenyl)-3-oxo-5-propan-2-yl-1H-pyrazol-4-yl]propanoic acid
CID 117124050
5-ethyl-2-(3-methoxyphenyl)-3-oxo-1H-pyrazole-4-carboxylic acid
CID 117123980
3-[1-(3-methoxyphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid
CID 1166306
3-[1-(3-methoxyphenyl)-2-methylimidazol-4-yl]propanoic acid
CID 82301682
3-[4-bromo-1-(3-methoxyphenyl)pyrazol-3-yl]propanoic acid
CID 116818732
5-ethyl-2-(3-methoxyphenyl)-4-methyl-1H-pyrazol-3-one
CID 114798023
6-(3-methoxyphenyl)-5H-pyrazolo[1,5-d][1,2,4]triazine-4,7-dione
CID 101011150
2-(3-methoxyphenyl)-5-methyl-1H-pyrazol-3-one
CID 54414073
5-[(4-fluorophenyl)methyl]-6-hydroxy-1-(3-methoxyphenyl)pyrimidine-2,4-dione
CID 4907666

Frequently Asked Questions

What is the IUPAC name of 3-[3-hydroxy-2-(3-methoxyphenyl)-5-oxo-1H-pyrazol-4-yl]propanoic acid?
The IUPAC name of 3-[3-hydroxy-2-(3-methoxyphenyl)-5-oxo-1H-pyrazol-4-yl]propanoic acid (CID 117123164) is 3-[3-hydroxy-2-(3-methoxyphenyl)-5-oxo-1H-pyrazol-4-yl]propanoic acid.
What is the SMILES notation for 3-[3-hydroxy-2-(3-methoxyphenyl)-5-oxo-1H-pyrazol-4-yl]propanoic acid?
The canonical SMILES for 3-[3-hydroxy-2-(3-methoxyphenyl)-5-oxo-1H-pyrazol-4-yl]propanoic acid is COc1cccc(-n2[nH]c(=O)c(CCC(=O)O)c2O)c1.
What is the InChIKey of 3-[3-hydroxy-2-(3-methoxyphenyl)-5-oxo-1H-pyrazol-4-yl]propanoic acid?
The InChIKey is IFTDJSGMBLFRTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O5/c1-20-9-4-2-3-8(7-9)15-13(19)10(12(18)14-15)5-6-11(16)17/h2-4,7,19H,5-6H2,1H3,(H,14,18)(H,16,17).
What are the key properties of 3-[3-hydroxy-2-(3-methoxyphenyl)-5-oxo-1H-pyrazol-4-yl]propanoic acid?
3-[3-hydroxy-2-(3-methoxyphenyl)-5-oxo-1H-pyrazol-4-yl]propanoic acid has a molecular weight of 278.26 g/mol, XLogP of 0.90, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-hydroxy-2-(3-methoxyphenyl)-5-oxo-1H-pyrazol-4-yl]propanoic acid is sourced from PubChem (CID 117123164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).