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

• ChemBase ID: 279100
• Molecular Formular: C13H14N2O3
• Molecular Mass: 246.26186
• Monoisotopic Mass: 246.10044232
• SMILES: n1c(c(cn1c1cc(C(C)C)ccc1)O)C(=O)O
• Canonical SMILES: CC(c1cccc(c1)n1cc(c(n1)C(=O)O)O)C
• InChI: InChI=1S/C13H14N2O3/c1-8(2)9-4-3-5-10(6-9)15-7-11(16)12(14-15)13(17)18/h3-8,16H,1-2H3,(H,17,18)
• InChIKey: IZGNORNRZCCVCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11523841
• PubChem SID: 164335010
• PubChem CID: 43246383

CALCULATED PROPERTIES

• Acid pKa: 2.8424222
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0900637
• LogD (pH = 7.4): 0.20257187
• Log P: 3.6939414
• Molar Refractivity: 67.4756 cm^3
• Polarizability: 25.802721 Å^3
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.885

Product Information

• Purity: 95%