3-[4-(2-methylpropyl)phenyl]-1H-pyrazole-5-carboxylic acid

• ChemBase ID: 118689
• Molecular Formular: C14H16N2O2
• Molecular Mass: 244.28904
• Monoisotopic Mass: 244.12117776
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)CC(C)C)C(=O)O
• Canonical SMILES: CC(Cc1ccc(cc1)c1cc([nH]n1)C(=O)O)C
• InChI: InChI=1S/C14H16N2O2/c1-9(2)7-10-3-5-11(6-4-10)12-8-13(14(17)18)16-15-12/h3-6,8-9H,7H2,1-2H3,(H,15,16)(H,17,18)
• InChIKey: SELOPTVAXDRILL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(2-methylpropyl)phenyl]-1H-pyrazole-5-carboxylic acid
• IUPAC Traditional name: 5-[4-(2-methylpropyl)phenyl]-2H-pyrazole-3-carboxylic acid
• Synonyms: 3-(4-isobutylphenyl)-1H-pyrazole-5-carboxylic acid

Database IDs

• MDL Number: MFCD06740815
• PubChem SID: 162102615
• PubChem CID: 4367088

CALCULATED PROPERTIES

• Acid pKa: 3.4912543
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5727819
• LogD (pH = 7.4): 0.19841452
• Log P: 3.5776672
• Molar Refractivity: 70.4351 cm^3
• Polarizability: 27.709543 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.671

Product Information

• Purity: 95+%