1,3-dimethyl-5-(pyridin-3-yloxy)-1H-pyrazole-4-carbaldehyde

• ChemBase ID: 235806
• Molecular Formular: C11H11N3O2
• Molecular Mass: 217.22394
• Monoisotopic Mass: 217.08512661
• SMILES: c1(c(c(nn1C)C)C=O)Oc1cnccc1
• Canonical SMILES: O=Cc1c(C)nn(c1Oc1cccnc1)C
• InChI: InChI=1S/C11H11N3O2/c1-8-10(7-15)11(14(2)13-8)16-9-4-3-5-12-6-9/h3-7H,1-2H3
• InChIKey: YNZXJLYNLGQWDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl-5-(pyridin-3-yloxy)-1H-pyrazole-4-carbaldehyde
• IUPAC Traditional name: 1,3-dimethyl-5-(pyridin-3-yloxy)pyrazole-4-carbaldehyde
• Synonyms: 1,3-dimethyl-5-(pyridin-3-yloxy)-1H-pyrazole-4-carbaldehyde

Database IDs

• MDL Number: MFCD11103683
• PubChem SID: 164291716
• PubChem CID: 15703518

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.5762433
• LogD (pH = 7.4): 0.61634237
• Log P: 0.6168842
• Molar Refractivity: 69.4741 cm^3
• Polarizability: 22.016562 Å^3
• Polar Surface Area: 57.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 91 - 93°C
• Hydrophobicity(logP): 0.867

Product Information

• Purity: 95%