3-tert-butyl-4-chloro-1H-pyrazole-5-carboxylic acid

• ChemBase ID: 120826
• Molecular Formular: C8H11ClN2O2
• Molecular Mass: 202.63814
• Monoisotopic Mass: 202.05090528
• SMILES: c1(c(c(n[nH]1)C(C)(C)C)Cl)C(=O)O
• Canonical SMILES: OC(=O)c1[nH]nc(c1Cl)C(C)(C)C
• InChI: InChI=1S/C8H11ClN2O2/c1-8(2,3)6-4(9)5(7(12)13)10-11-6/h1-3H3,(H,10,11)(H,12,13)
• InChIKey: QYOXWPPERBXICA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-tert-butyl-4-chloro-1H-pyrazole-5-carboxylic acid
• IUPAC Traditional name: 5-tert-butyl-4-chloro-2H-pyrazole-3-carboxylic acid
• Synonyms: 3-(tert-butyl)-4-chloro-1H-pyrazole-5-carboxylic acid

Database IDs

• PubChem SID: 162215179
• PubChem CID: 56762721

CALCULATED PROPERTIES

• Acid pKa: 3.4012885
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.29943475
• LogD (pH = 7.4): -1.0134625
• Log P: 2.389965
• Molar Refractivity: 49.9778 cm^3
• Polarizability: 18.78977 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true