1-tert-butyl-3-(2-chlorophenyl)-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 272184
• Molecular Formular: C14H15ClN2O2
• Molecular Mass: 278.7341
• Monoisotopic Mass: 278.08220541
• SMILES: c1(c(nn(c1)C(C)(C)C)c1c(Cl)cccc1)C(=O)O
• Canonical SMILES: OC(=O)c1cn(nc1c1ccccc1Cl)C(C)(C)C
• InChI: InChI=1S/C14H15ClN2O2/c1-14(2,3)17-8-10(13(18)19)12(16-17)9-6-4-5-7-11(9)15/h4-8H,1-3H3,(H,18,19)
• InChIKey: NMTCBXWSDNRERC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl-3-(2-chlorophenyl)-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 1-tert-butyl-3-(2-chlorophenyl)pyrazole-4-carboxylic acid
• Synonyms: 1-tert-butyl-3-(2-chlorophenyl)-1H-pyrazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD12557643
• PubChem SID: 164328094
• PubChem CID: 43324406

CALCULATED PROPERTIES

• Acid pKa: 3.3676357
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6263435
• LogD (pH = 7.4): 0.33767572
• Log P: 3.7497687
• Molar Refractivity: 85.5922 cm^3
• Polarizability: 29.582672 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 164 - 166°C
• Hydrophobicity(logP): 3.262

Product Information

• Purity: 95%