1-phenyl-4-propoxy-1H-pyrazole-3-carboxylic acid

• ChemBase ID: 270192
• Molecular Formular: C13H14N2O3
• Molecular Mass: 246.26186
• Monoisotopic Mass: 246.10044232
• SMILES: n1c(c(cn1c1ccccc1)OCCC)C(=O)O
• Canonical SMILES: CCCOc1cn(nc1C(=O)O)c1ccccc1
• InChI: InChI=1S/C13H14N2O3/c1-2-8-18-11-9-15(14-12(11)13(16)17)10-6-4-3-5-7-10/h3-7,9H,2,8H2,1H3,(H,16,17)
• InChIKey: LCECDDBNGUKNLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenyl-4-propoxy-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 1-phenyl-4-propoxypyrazole-3-carboxylic acid
• Synonyms: 1-phenyl-4-propoxy-1H-pyrazole-3-carboxylic acid

Database IDs

• MDL Number: MFCD11523857
• PubChem SID: 164326102
• PubChem CID: 43246415

CALCULATED PROPERTIES

• Acid pKa: 3.8149369
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1363778
• LogD (pH = 7.4): -0.4313067
• Log P: 2.8241565
• Molar Refractivity: 67.0397 cm^3
• Polarizability: 25.950972 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119 - 121°C
• Hydrophobicity(logP): 2.782

Product Information

• Purity: 95%