3-tert-butyl-1-phenyl-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 237854
• Molecular Formular: C14H16N2O2
• Molecular Mass: 244.28904
• Monoisotopic Mass: 244.12117776
• SMILES: c1(c(nn(c1)c1ccccc1)C(C)(C)C)C(=O)O
• Canonical SMILES: OC(=O)c1cn(nc1C(C)(C)C)c1ccccc1
• InChI: InChI=1S/C14H16N2O2/c1-14(2,3)12-11(13(17)18)9-16(15-12)10-7-5-4-6-8-10/h4-9H,1-3H3,(H,17,18)
• InChIKey: LWGNFNNMROYMAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-tert-butyl-1-phenyl-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 3-tert-butyl-1-phenylpyrazole-4-carboxylic acid
• Synonyms: 3-tert-butyl-1-phenyl-1H-pyrazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD11539878
• PubChem SID: 164293764
• PubChem CID: 33782571

CALCULATED PROPERTIES

• Acid pKa: 3.2099872
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3590927
• LogD (pH = 7.4): 0.20006008
• Log P: 3.647554
• Molar Refractivity: 69.9698 cm^3
• Polarizability: 27.01958 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 212 - 214°C
• Hydrophobicity(logP): 3.496

Product Information

• Purity: 95%