5-methoxy-1,3-dimethyl-1H-pyrazole-4-carbaldehyde

• ChemBase ID: 18042
• Molecular Formular: C7H10N2O2
• Molecular Mass: 154.1665
• Monoisotopic Mass: 154.07422757
• SMILES: c1(c(n(nc1C)C)OC)C=O
• Canonical SMILES: COc1n(C)nc(c1C=O)C
• InChI: InChI=1S/C7H10N2O2/c1-5-6(4-10)7(11-3)9(2)8-5/h4H,1-3H3
• InChIKey: HITOGDKGNNDJPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-1,3-dimethyl-1H-pyrazole-4-carbaldehyde
• IUPAC Traditional name: 5-methoxy-1,3-dimethylpyrazole-4-carbaldehyde
• Synonyms: 5-Methoxy-1,3-dimethyl-1H-pyrazole-4-carbaldehyde

Database IDs

• CAS Number: 26990-71-6
• MDL Number: MFCD03791232
• PubChem SID: 160981349
• PubChem CID: 2764304

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.1762647
• LogD (pH = 7.4): 0.17659393
• Log P: 0.17659813
• Molar Refractivity: 51.8534 cm^3
• Polarizability: 15.129097 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 55 - 57°C; 56 - 58 °C
• Hydrophobicity(logP): 0.252

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%