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

• ChemBase ID: 124643
• Molecular Formular: C14H15ClN2O2
• Molecular Mass: 278.7341
• Monoisotopic Mass: 278.08220541
• SMILES: n1n(c(cc1C(=O)O)C(C)(C)C)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)n1nc(cc1C(C)(C)C)C(=O)O
• InChI: InChI=1S/C14H15ClN2O2/c1-14(2,3)12-8-11(13(18)19)16-17(12)10-6-4-9(15)5-7-10/h4-8H,1-3H3,(H,18,19)
• InChIKey: PQTKYQRFMFGKOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-tert-butyl-1-(4-chlorophenyl)-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 5-tert-butyl-1-(4-chlorophenyl)pyrazole-3-carboxylic acid
• Synonyms: 5-(tert-butyl)-1-(4-chlorophenyl)-1H-pyrazole-3-carboxylic acid

Database IDs

• PubChem SID: 162218996
• PubChem CID: 24271303

CALCULATED PROPERTIES

• Acid pKa: 3.1655614
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8611617
• LogD (pH = 7.4): 0.72014254
• Log P: 4.1716
• Molar Refractivity: 74.6521 cm^3
• Polarizability: 28.89225 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true