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

• ChemBase ID: 114954
• Molecular Formular: C13H14N2O3
• Molecular Mass: 246.26186
• Monoisotopic Mass: 246.10044232
• SMILES: c1(cc(n[nH]1)c1ccc(OC(C)C)cc1)C(=O)O
• Canonical SMILES: CC(Oc1ccc(cc1)c1cc([nH]n1)C(=O)O)C
• InChI: InChI=1S/C13H14N2O3/c1-8(2)18-10-5-3-9(4-6-10)11-7-12(13(16)17)15-14-11/h3-8H,1-2H3,(H,14,15)(H,16,17)
• InChIKey: SICSHWHTMSMJPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(propan-2-yloxy)phenyl]-1H-pyrazole-5-carboxylic acid
• IUPAC Traditional name: 5-(4-isopropoxyphenyl)-2H-pyrazole-3-carboxylic acid
• Synonyms: 3-(4-isopropoxyphenyl)-1H-pyrazole-5-carboxylic acid

Database IDs

• MDL Number: MFCD03030197
• PubChem SID: 162099713
• PubChem CID: 4738150

CALCULATED PROPERTIES

• Acid pKa: 3.4915628
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.49893665
• LogD (pH = 7.4): -0.87545377
• Log P: 2.5038013
• Molar Refractivity: 67.2739 cm^3
• Polarizability: 26.614986 Å^3
• Polar Surface Area: 75.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.857

Product Information

• Purity: 95+%