3-[4-(propan-2-yl)phenyl]-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 124708
• Molecular Formular: C13H14N2O2
• Molecular Mass: 230.26246
• Monoisotopic Mass: 230.1055277
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)C(C)C)C(=O)O
• Canonical SMILES: CC(c1ccc(cc1)c1n[nH]cc1C(=O)O)C
• InChI: InChI=1S/C13H14N2O2/c1-8(2)9-3-5-10(6-4-9)12-11(13(16)17)7-14-15-12/h3-8H,1-2H3,(H,14,15)(H,16,17)
• InChIKey: NDTGLPISIGZOKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(propan-2-yl)phenyl]-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 3-(4-isopropylphenyl)-1H-pyrazole-4-carboxylic acid
• Synonyms: 3-(4-isopropylphenyl)-1H-pyrazole-4-carboxylic acid

Database IDs

• PubChem SID: 162219061
• PubChem CID: 20111604

CALCULATED PROPERTIES

• H Donor: 2
• LogD (pH = 5.5): 1.0956693
• LogD (pH = 7.4): -0.19747345
• Log P: 3.2130976
• Molar Refractivity: 65.9566 cm^3
• Polarizability: 25.864223 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 3.3848162
• H Acceptors: 3