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

C15H18N2O3 — CID 117124325

IUPAC3-[5-ethyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]propanoic acid
SMILESCCc1[nH]n(-c2ccc(C)cc2)c(=O)c1CCC(=O)O
InChIInChI=1S/C15H18N2O3/c1-3-13-12(8-9-14(18)19)15(20)17(16-13)11-6-4-10(2)5-7-11/h4-7,16H,3,8-9H2,1-2H3,(H,18,19)
InChIKeyWSHSPRUBWLBVRT-UHFFFAOYSA-N
MW274.32 g/mol
LogP2.05
Rot. Bonds5

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

3-[5-ethyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]propanoic acid (PubChem CID 117124325) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is 3-[5-ethyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-ethyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]propanoic acid
PubChem CID117124325
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Name3-[5-ethyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]propanoic acid
SMILESCCc1[nH]n(-c2ccc(C)cc2)c(=O)c1CCC(=O)O
InChIInChI=1S/C15H18N2O3/c1-3-13-12(8-9-14(18)19)15(20)17(16-13)11-6-4-10(2)5-7-11/h4-7,16H,3,8-9H2,1-2H3,(H,18,19)
InChIKeyWSHSPRUBWLBVRT-UHFFFAOYSA-N
XLogP2.05
TPSA75.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-ethyl-4-(hydroxymethyl)-2-(4-methoxyphenyl)-1H-pyrazol-3-one
CID 117124091
ethyl 2-[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]acetate
CID 125453865
4-(4-butyl-5-methyl-3-oxo-1H-pyrazol-2-yl)benzoic acid
CID 50889054
4-benzyl-5-methyl-2-(4-methylphenyl)-1H-pyrazol-3-one
CID 69343421
butane;ethane;3-(4-methylphenyl)propanoic acid
CID 143489809
4-(aminomethyl)-5-ethyl-2-(3-hydroxyphenyl)-1H-pyrazol-3-one
CID 117123879
2-[[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylideneamino]acetic acid
CID 687875
3-[2-(3-hydroxyphenyl)-3-oxo-5-propan-2-yl-1H-pyrazol-4-yl]propanoic acid
CID 117124050
4-(aminomethyl)-5-ethyl-2-(2-hydroxyphenyl)-1H-pyrazol-3-one
CID 117123558
4-amino-2-(4-bromophenyl)-5-ethyl-1H-pyrazol-3-one
CID 103995200
3-[3-hydroxy-5-oxo-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]propanoic acid
CID 117123174
4-(3,3-dimethylbutanoyl)-5-methyl-2-(4-methylphenyl)-1H-pyrazol-3-one
CID 58084590

Frequently Asked Questions

What is the IUPAC name of 3-[5-ethyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]propanoic acid?
The IUPAC name of 3-[5-ethyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]propanoic acid (CID 117124325) is 3-[5-ethyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]propanoic acid.
What is the SMILES notation for 3-[5-ethyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]propanoic acid?
The canonical SMILES for 3-[5-ethyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]propanoic acid is CCc1[nH]n(-c2ccc(C)cc2)c(=O)c1CCC(=O)O.
What is the InChIKey of 3-[5-ethyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]propanoic acid?
The InChIKey is WSHSPRUBWLBVRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3/c1-3-13-12(8-9-14(18)19)15(20)17(16-13)11-6-4-10(2)5-7-11/h4-7,16H,3,8-9H2,1-2H3,(H,18,19).
What are the key properties of 3-[5-ethyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]propanoic acid?
3-[5-ethyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]propanoic acid has a molecular weight of 274.32 g/mol, XLogP of 2.05, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-ethyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]propanoic acid is sourced from PubChem (CID 117124325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).