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

• ChemBase ID: 114075
• Molecular Formular: C15H17N3O3
• Molecular Mass: 287.31378
• Monoisotopic Mass: 287.12699142
• SMILES: c1(n(nc(c1)c1ccc(N2CCOCC2)cc1)C)C(=O)O
• Canonical SMILES: OC(=O)c1cc(nn1C)c1ccc(cc1)N1CCOCC1
• InChI: InChI=1S/C15H17N3O3/c1-17-14(15(19)20)10-13(16-17)11-2-4-12(5-3-11)18-6-8-21-9-7-18/h2-5,10H,6-9H2,1H3,(H,19,20)
• InChIKey: HBJSKTPZUMZYKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16652629
• PubChem SID: 162100568
• PubChem CID: 33675881

CALCULATED PROPERTIES

• Acid pKa: 3.279959
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.3082393
• LogD (pH = 7.4): -1.5305965
• Log P: 1.901309
• Molar Refractivity: 90.3624 cm^3
• Polarizability: 30.646053 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.96

Product Information

• Purity: 95+%