3-[3,5-dimethyl-1-(2-methylprop-2-en-1-yl)-1H-pyrazol-4-yl]propanoic acid|3-[3,5-dimethyl-1-(2-methylprop-2-en-1-yl)pyrazol-4-yl]propanoic acid|3-(3,5-dimethyl-1-(2-methylallyl)-1H-pyrazol-4-yl)prop...

General Information

Structure

Molecular Formula

C₁₂H₁₈N₂O₂

Molecular Mass

222.28352

Exact Mass

222.13682783

Charge

InChI

InChI=1S/C12H18N2O2/c1-8(2)7-14-10(4)11(9(3)13-14)5-6-12(15)16/h1,5-7H2,2-4H3,(H,15,16)

InChIKey

PDKKEWVZCJSJTI-UHFFFAOYSA-N

Canonic Smiles

OC(=O)CCc1c(C)nn(c1C)CC(=C)C

Isomeric Smiles

n1(nc(c(c1C)CCC(=O)O)C)CC(=C)C

Calculated Properties

JChem

Acid pKa

4.542543

H Acceptors

H Donor

LogD (pH = 5.5)

0.7428191

LogD (pH = 7.4)

-1.0215328

Log P

1.5901325

Molar Refractivity

74.0559

Polarizability

23.824425

Polar Surface Area

55.12

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC name

3-[3,5-dimethyl-1-(2-methylprop-2-en-1-yl)-1H-pyrazol-4-yl]propanoic acid

IUPAC Traditional name

3-[3,5-dimethyl-1-(2-methylprop-2-en-1-yl)pyrazol-4-yl]propanoic acid

Synonyms

3-(3,5-dimethyl-1-(2-methylallyl)-1H-pyrazol-4-yl)propanoic acid

Names and Identifiers

Registration numbers

PubChem CID

28284440

PubChem SID

162217346

Registration numbers

Properties

No Data Available

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Related Proteins

No Data Available

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Molecular Spectra

No Data Available

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Molecule Details

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References

PubChem Literature

No Data Available

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References

Bioactivity

PubChem BioAssay

Bioactivity

Molecule

ID:122993