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

• ChemBase ID: 123067
• Molecular Formular: C12H18N2O2
• Molecular Mass: 222.28352
• Monoisotopic Mass: 222.13682783
• SMILES: c1(c(n(nc1C)CCC(=O)O)C)CC(=C)C
• Canonical SMILES: CC(=C)Cc1c(C)nn(c1C)CCC(=O)O
• InChI: InChI=1S/C12H18N2O2/c1-8(2)7-11-9(3)13-14(10(11)4)6-5-12(15)16/h1,5-7H2,2-4H3,(H,15,16)
• InChIKey: ODEDGNNEIVGESB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3,5-dimethyl-4-(2-methylprop-2-en-1-yl)-1H-pyrazol-1-yl]propanoic acid
• IUPAC Traditional name: 3-[3,5-dimethyl-4-(2-methylprop-2-en-1-yl)pyrazol-1-yl]propanoic acid
• Synonyms: 3-(3,5-dimethyl-4-(2-methylallyl)-1H-pyrazol-1-yl)propanoic acid

Database IDs

• PubChem SID: 162217420
• PubChem CID: 28284479

CALCULATED PROPERTIES

• Acid pKa: 4.524961
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7231837
• LogD (pH = 7.4): -1.038759
• Log P: 1.5816102
• Molar Refractivity: 74.0559 cm^3
• Polarizability: 23.824167 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true