4-(2-methylpropoxy)-1-phenyl-1H-pyrazole-3-carboxylic acid

• ChemBase ID: 272046
• Molecular Formular: C14H16N2O3
• Molecular Mass: 260.28844
• Monoisotopic Mass: 260.11609238
• SMILES: n1c(c(cn1c1ccccc1)OCC(C)C)C(=O)O
• Canonical SMILES: CC(COc1cn(nc1C(=O)O)c1ccccc1)C
• InChI: InChI=1S/C14H16N2O3/c1-10(2)9-19-12-8-16(15-13(12)14(17)18)11-6-4-3-5-7-11/h3-8,10H,9H2,1-2H3,(H,17,18)
• InChIKey: BFJGUICTFDTUAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-methylpropoxy)-1-phenyl-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 4-(2-methylpropoxy)-1-phenylpyrazole-3-carboxylic acid
• Synonyms: 4-(2-methylpropoxy)-1-phenyl-1H-pyrazole-3-carboxylic acid

Database IDs

• MDL Number: MFCD12446029
• PubChem SID: 164327956
• PubChem CID: 43133860

CALCULATED PROPERTIES

• Acid pKa: 3.8149264
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5013406
• LogD (pH = 7.4): -0.066338725
• Log P: 3.1891294
• Molar Refractivity: 71.5113 cm^3
• Polarizability: 27.789442 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132 - 134°C
• Hydrophobicity(logP): 3.181

Product Information

• Purity: 95%