4-(3-hydroxypropyl)-1-phenyl-1H-pyrazole-3-carboxylic acid

• ChemBase ID: 256679
• Molecular Formular: C13H14N2O3
• Molecular Mass: 246.26186
• Monoisotopic Mass: 246.10044232
• SMILES: n1c(c(cn1c1ccccc1)CCCO)C(=O)O
• Canonical SMILES: OCCCc1cn(nc1C(=O)O)c1ccccc1
• InChI: InChI=1S/C13H14N2O3/c16-8-4-5-10-9-15(14-12(10)13(17)18)11-6-2-1-3-7-11/h1-3,6-7,9,16H,4-5,8H2,(H,17,18)
• InChIKey: JGAJNNPQJDMOAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-hydroxypropyl)-1-phenyl-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 4-(3-hydroxypropyl)-1-phenylpyrazole-3-carboxylic acid
• Synonyms: 4-(3-hydroxypropyl)-1-phenyl-1H-pyrazole-3-carboxylic acid

Database IDs

• MDL Number: MFCD11099432
• PubChem SID: 164312589
• PubChem CID: 39869588

CALCULATED PROPERTIES

• Acid pKa: 2.9449604
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.44468585
• LogD (pH = 7.4): -1.4124639
• Log P: 2.0683777
• Molar Refractivity: 67.4758 cm^3
• Polarizability: 25.817047 Å^3
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119 - 121°C
• Hydrophobicity(logP): 0.782

Product Information

• Purity: 95%