3-[4-[[2-(4-ethylphenyl)pyrazol-3-yl]methoxy]-2,3-dimethylphenyl]propanoic acid

C23H26N2O3 — CID 59455584

IUPAC3-[4-[[2-(4-ethylphenyl)pyrazol-3-yl]methoxy]-2,3-dimethylphenyl]propanoic acid
SMILESCCc1ccc(-n2nccc2COc2ccc(CCC(=O)O)c(C)c2C)cc1
InChIInChI=1S/C23H26N2O3/c1-4-18-5-9-20(10-6-18)25-21(13-14-24-25)15-28-22-11-7-19(8-12-23(26)27)16(2)17(22)3/h5-7,9-11,13-14H,4,8,12,15H2,1-3H3,(H,26,27)
InChIKeyHYYKTJKKYLOCRT-UHFFFAOYSA-N
MW378.47 g/mol
LogP4.65
Rot. Bonds8

About 3-[4-[[2-(4-ethylphenyl)pyrazol-3-yl]methoxy]-2,3-dimethylphenyl]propanoic acid

3-[4-[[2-(4-ethylphenyl)pyrazol-3-yl]methoxy]-2,3-dimethylphenyl]propanoic acid (PubChem CID 59455584) has the molecular formula C23H26N2O3 and a molecular weight of 378.47 g/mol. Its IUPAC name is 3-[4-[[2-(4-ethylphenyl)pyrazol-3-yl]methoxy]-2,3-dimethylphenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[2-(4-ethylphenyl)pyrazol-3-yl]methoxy]-2,3-dimethylphenyl]propanoic acid
PubChem CID59455584
Molecular FormulaC23H26N2O3
Molecular Weight378.47 g/mol
Exact Mass378.19
IUPAC Name3-[4-[[2-(4-ethylphenyl)pyrazol-3-yl]methoxy]-2,3-dimethylphenyl]propanoic acid
SMILESCCc1ccc(-n2nccc2COc2ccc(CCC(=O)O)c(C)c2C)cc1
InChIInChI=1S/C23H26N2O3/c1-4-18-5-9-20(10-6-18)25-21(13-14-24-25)15-28-22-11-7-19(8-12-23(26)27)16(2)17(22)3/h5-7,9-11,13-14H,4,8,12,15H2,1-3H3,(H,26,27)
InChIKeyHYYKTJKKYLOCRT-UHFFFAOYSA-N
XLogP4.65
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[2-(4-ethylphenyl)pyrazol-3-yl]methoxy]-2,3-dimethylphenyl]propanoic acid?
The IUPAC name of 3-[4-[[2-(4-ethylphenyl)pyrazol-3-yl]methoxy]-2,3-dimethylphenyl]propanoic acid (CID 59455584) is 3-[4-[[2-(4-ethylphenyl)pyrazol-3-yl]methoxy]-2,3-dimethylphenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[2-(4-ethylphenyl)pyrazol-3-yl]methoxy]-2,3-dimethylphenyl]propanoic acid?
The canonical SMILES for 3-[4-[[2-(4-ethylphenyl)pyrazol-3-yl]methoxy]-2,3-dimethylphenyl]propanoic acid is CCc1ccc(-n2nccc2COc2ccc(CCC(=O)O)c(C)c2C)cc1.
What is the InChIKey of 3-[4-[[2-(4-ethylphenyl)pyrazol-3-yl]methoxy]-2,3-dimethylphenyl]propanoic acid?
The InChIKey is HYYKTJKKYLOCRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O3/c1-4-18-5-9-20(10-6-18)25-21(13-14-24-25)15-28-22-11-7-19(8-12-23(26)27)16(2)17(22)3/h5-7,9-11,13-14H,4,8,12,15H2,1-3H3,(H,26,27).
What are the key properties of 3-[4-[[2-(4-ethylphenyl)pyrazol-3-yl]methoxy]-2,3-dimethylphenyl]propanoic acid?
3-[4-[[2-(4-ethylphenyl)pyrazol-3-yl]methoxy]-2,3-dimethylphenyl]propanoic acid has a molecular weight of 378.47 g/mol, XLogP of 4.65, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[2-(4-ethylphenyl)pyrazol-3-yl]methoxy]-2,3-dimethylphenyl]propanoic acid is sourced from PubChem (CID 59455584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).