5-[4-methoxy-3-(propan-2-yl)phenyl]-1H-pyrazole-3-carboxylic acid

• ChemBase ID: 33802
• Molecular Formular: C14H16N2O3
• Molecular Mass: 260.28844
• Monoisotopic Mass: 260.11609238
• SMILES: c1(n[nH]c(c1)c1cc(c(cc1)OC)C(C)C)C(=O)O
• Canonical SMILES: COc1ccc(cc1C(C)C)c1[nH]nc(c1)C(=O)O
• InChI: InChI=1S/C14H16N2O3/c1-8(2)10-6-9(4-5-13(10)19-3)11-7-12(14(17)18)16-15-11/h4-8H,1-3H3,(H,15,16)(H,17,18)
• InChIKey: ZPVDACNEZLAYCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-methoxy-3-(propan-2-yl)phenyl]-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 5-(3-isopropyl-4-methoxyphenyl)-1H-pyrazole-3-carboxylic acid
• Synonyms: 5-(3-Isopropyl-4-methoxyphenyl)-1H-pyrazole-3-carboxylic acid

Database IDs

• MDL Number: MFCD05170123
• PubChem SID: 160997109
• PubChem CID: 4264659

CALCULATED PROPERTIES

• Acid pKa: 3.167372
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.66619563
• LogD (pH = 7.4): -0.47579905
• Log P: 2.9754274
• Molar Refractivity: 72.2973 cm^3
• Polarizability: 28.375032 Å^3
• Polar Surface Area: 75.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false