1-phenyl-5-(propan-2-yl)-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 255071
• Molecular Formular: C13H14N2O2
• Molecular Mass: 230.26246
• Monoisotopic Mass: 230.1055277
• SMILES: c1(c(n(nc1)c1ccccc1)C(C)C)C(=O)O
• Canonical SMILES: CC(c1c(cnn1c1ccccc1)C(=O)O)C
• InChI: InChI=1S/C13H14N2O2/c1-9(2)12-11(13(16)17)8-14-15(12)10-6-4-3-5-7-10/h3-9H,1-2H3,(H,16,17)
• InChIKey: MQUOHNQYSXJILW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenyl-5-(propan-2-yl)-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 5-isopropyl-1-phenylpyrazole-4-carboxylic acid
• Synonyms: 5-isopropyl-1-phenyl-1H-pyrazole-4-carboxylic acid

Database IDs

• CAS Number: 116344-18-4
• MDL Number: MFCD07357362
• PubChem SID: 164310981
• PubChem CID: 14003884

CALCULATED PROPERTIES

• Acid pKa: 3.2402096
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5528113
• LogD (pH = 7.4): -0.63665813
• Log P: 2.8037038
• Molar Refractivity: 65.8212 cm^3
• Polarizability: 25.179155 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.439

Product Information

• Purity: 95%