1,3-dimethyl-5-(morpholin-4-yl)-1H-pyrazole-4-carbaldehyde

• ChemBase ID: 80690
• Molecular Formular: C10H15N3O2
• Molecular Mass: 209.245
• Monoisotopic Mass: 209.11642674
• SMILES: n1(c(c(c(n1)C)C=O)N1CCOCC1)C
• Canonical SMILES: O=Cc1c(C)nn(c1N1CCOCC1)C
• InChI: InChI=1S/C10H15N3O2/c1-8-9(7-14)10(12(2)11-8)13-3-5-15-6-4-13/h7H,3-6H2,1-2H3
• InChIKey: LWYDVSXDKNQUNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl-5-(morpholin-4-yl)-1H-pyrazole-4-carbaldehyde
• IUPAC Traditional name: 1,3-dimethyl-5-(morpholin-4-yl)pyrazole-4-carbaldehyde
• Synonyms: 1,3-dimethyl-5-morpholino-1H-pyrazole-4-carboxaldehyde; 1,3-dimethyl-5-morpholino-1H-pyrazole-4-carbaldehyde; 1,3-dimethyl-5-(morpholin-4-yl)-1H-pyrazole-4-carbaldehyde

Database IDs

• CAS Number: 26990-69-2
• MDL Number: MFCD02681945
• PubChem SID: 162067810
• PubChem CID: 2776494

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.2191113
• LogD (pH = 7.4): 0.2237533
• Log P: 0.2238128
• Molar Refractivity: 68.8933 cm^3
• Polarizability: 21.07022 Å^3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 68 - 70°C
• Hydrophobicity(logP): 0.128

Product Information

• Purity: 95%; 97%