5-(2-methylpropyl)-1-phenyl-1H-pyrazole-3-carboxylic acid

• ChemBase ID: 121067
• Molecular Formular: C14H16N2O2
• Molecular Mass: 244.28904
• Monoisotopic Mass: 244.12117776
• SMILES: n1c(cc(n1c1ccccc1)CC(C)C)C(=O)O
• Canonical SMILES: CC(Cc1cc(nn1c1ccccc1)C(=O)O)C
• InChI: InChI=1S/C14H16N2O2/c1-10(2)8-12-9-13(14(17)18)15-16(12)11-6-4-3-5-7-11/h3-7,9-10H,8H2,1-2H3,(H,17,18)
• InChIKey: KXPRFBKERNQEQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-methylpropyl)-1-phenyl-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 5-(2-methylpropyl)-1-phenylpyrazole-3-carboxylic acid
• Synonyms: 5-isobutyl-1-phenyl-1H-pyrazole-3-carboxylic acid

Database IDs

• PubChem SID: 162215420
• PubChem CID: 24277234

CALCULATED PROPERTIES

• Acid pKa: 3.166953
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2468845
• LogD (pH = 7.4): 0.104915015
• Log P: 3.556169
• Molar Refractivity: 70.1272 cm^3
• Polarizability: 27.026878 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true