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

• ChemBase ID: 122993
• Molecular Formular: C12H18N2O2
• Molecular Mass: 222.28352
• Monoisotopic Mass: 222.13682783
• SMILES: n1(nc(c(c1C)CCC(=O)O)C)CC(=C)C
• Canonical SMILES: OC(=O)CCc1c(C)nn(c1C)CC(=C)C
• 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

NAMES AND DATABASE IDS

Names

• 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

Database IDs

• PubChem SID: 162217346
• PubChem CID: 28284440

CALCULATED PROPERTIES

• Acid pKa: 4.542543
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7428191
• LogD (pH = 7.4): -1.0215328
• Log P: 1.5901325
• Molar Refractivity: 74.0559 cm^3
• Polarizability: 23.824425 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true