3-[1-(2-ethylphenyl)-3,5-dimethylpyrazol-4-yl]propanoic acid

C16H20N2O2 — CID 82093393

IUPAC3-[1-(2-ethylphenyl)-3,5-dimethylpyrazol-4-yl]propanoic acid
SMILESCCc1ccccc1-n1nc(C)c(CCC(=O)O)c1C
InChIInChI=1S/C16H20N2O2/c1-4-13-7-5-6-8-15(13)18-12(3)14(11(2)17-18)9-10-16(19)20/h5-8H,4,9-10H2,1-3H3,(H,19,20)
InChIKeyIGYSTHUUSRJBHA-UHFFFAOYSA-N
MW272.35 g/mol
LogP3.07
Rot. Bonds5

About 3-[1-(2-ethylphenyl)-3,5-dimethylpyrazol-4-yl]propanoic acid

3-[1-(2-ethylphenyl)-3,5-dimethylpyrazol-4-yl]propanoic acid (PubChem CID 82093393) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is 3-[1-(2-ethylphenyl)-3,5-dimethylpyrazol-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(2-ethylphenyl)-3,5-dimethylpyrazol-4-yl]propanoic acid
PubChem CID82093393
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Name3-[1-(2-ethylphenyl)-3,5-dimethylpyrazol-4-yl]propanoic acid
SMILESCCc1ccccc1-n1nc(C)c(CCC(=O)O)c1C
InChIInChI=1S/C16H20N2O2/c1-4-13-7-5-6-8-15(13)18-12(3)14(11(2)17-18)9-10-16(19)20/h5-8H,4,9-10H2,1-3H3,(H,19,20)
InChIKeyIGYSTHUUSRJBHA-UHFFFAOYSA-N
XLogP3.07
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanoic acid
CID 783981
3-[1-(2,3-dimethylphenyl)-3,5-dimethylpyrazol-4-yl]propanoic acid
CID 82093389
3-[3,5-dimethyl-1-(4-phenylphenyl)pyrazol-4-yl]propanoic acid
CID 97036198
3-[1-[(2-hydroxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]propanoic acid
CID 115069748
3-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]propanoic acid
CID 16796125
3-[1-(3,5-dimethylphenyl)-3,5-dimethylpyrazol-4-yl]propanoic acid
CID 43542554
methyl 3-[1-(2-fluorophenyl)-3,5-dimethylpyrazol-4-yl]propanoate
CID 61381036
3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)propanoic acid
CID 23005590
1-[2-(4-ethyl-3,5-dimethylpyrazol-1-yl)phenyl]ethanone
CID 61237598
3-[1-[4-(ethylcarbamoyl)phenyl]-3,5-dimethylpyrazol-4-yl]propanoic acid
CID 119181040
3-[1-(3-cyanophenyl)-3,5-dimethylpyrazol-4-yl]propanoic acid
CID 43542930
2-(4-ethyl-3,5-dimethylpyrazol-1-yl)benzaldehyde
CID 61238668

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-ethylphenyl)-3,5-dimethylpyrazol-4-yl]propanoic acid?
The IUPAC name of 3-[1-(2-ethylphenyl)-3,5-dimethylpyrazol-4-yl]propanoic acid (CID 82093393) is 3-[1-(2-ethylphenyl)-3,5-dimethylpyrazol-4-yl]propanoic acid.
What is the SMILES notation for 3-[1-(2-ethylphenyl)-3,5-dimethylpyrazol-4-yl]propanoic acid?
The canonical SMILES for 3-[1-(2-ethylphenyl)-3,5-dimethylpyrazol-4-yl]propanoic acid is CCc1ccccc1-n1nc(C)c(CCC(=O)O)c1C.
What is the InChIKey of 3-[1-(2-ethylphenyl)-3,5-dimethylpyrazol-4-yl]propanoic acid?
The InChIKey is IGYSTHUUSRJBHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2/c1-4-13-7-5-6-8-15(13)18-12(3)14(11(2)17-18)9-10-16(19)20/h5-8H,4,9-10H2,1-3H3,(H,19,20).
What are the key properties of 3-[1-(2-ethylphenyl)-3,5-dimethylpyrazol-4-yl]propanoic acid?
3-[1-(2-ethylphenyl)-3,5-dimethylpyrazol-4-yl]propanoic acid has a molecular weight of 272.35 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-ethylphenyl)-3,5-dimethylpyrazol-4-yl]propanoic acid is sourced from PubChem (CID 82093393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).