3-[4-(morpholin-4-yl)phenyl]-1H-pyrazole-5-carboxylic acid

• ChemBase ID: 114062
• Molecular Formular: C14H15N3O3
• Molecular Mass: 273.2872
• Monoisotopic Mass: 273.11134136
• SMILES: c1(cc(n[nH]1)c1ccc(N2CCOCC2)cc1)C(=O)O
• Canonical SMILES: OC(=O)c1[nH]nc(c1)c1ccc(cc1)N1CCOCC1
• InChI: InChI=1S/C14H15N3O3/c18-14(19)13-9-12(15-16-13)10-1-3-11(4-2-10)17-5-7-20-8-6-17/h1-4,9H,5-8H2,(H,15,16)(H,18,19)
• InChIKey: ULQLNEKUPDASEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(morpholin-4-yl)phenyl]-1H-pyrazole-5-carboxylic acid
• IUPAC Traditional name: 5-[4-(morpholin-4-yl)phenyl]-2H-pyrazole-3-carboxylic acid
• Synonyms: 3-(4-morpholin-4-ylphenyl)-1{H}-pyrazole-5-carboxylic acid

Database IDs

• MDL Number: MFCD16652624
• PubChem SID: 162099277
• PubChem CID: 33675854

CALCULATED PROPERTIES

• Acid pKa: 3.4929504
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.22718726
• LogD (pH = 7.4): -1.601628
• Log P: 1.777633
• Molar Refractivity: 75.1464 cm^3
• Polarizability: 28.886827 Å^3
• Polar Surface Area: 78.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.579

Product Information

• Purity: 95+%