1-(2-methoxyethyl)-1H-pyrazole-4-carbaldehyde

• ChemBase ID: 57558
• Molecular Formular: C7H10N2O2
• Molecular Mass: 154.1665
• Monoisotopic Mass: 154.07422757
• SMILES: n1n(cc(c1)C=O)CCOC
• Canonical SMILES: COCCn1cc(cn1)C=O
• InChI: InChI=1S/C7H10N2O2/c1-11-3-2-9-5-7(6-10)4-8-9/h4-6H,2-3H2,1H3
• InChIKey: OZCYWOQGSFDUNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methoxyethyl)-1H-pyrazole-4-carbaldehyde
• IUPAC Traditional name: 1-(2-methoxyethyl)pyrazole-4-carbaldehyde
• Synonyms: 1-(2-Methoxyethyl)-1H-pyrazole-4-carbaldehyde

Database IDs

• CAS Number: 304693-70-7
• MDL Number: MFCD13248693
• PubChem SID: 162062321
• PubChem CID: 23033398

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.06661299
• LogD (pH = 7.4): 0.066632465
• Log P: 0.06663271
• Molar Refractivity: 52.5889 cm^3
• Polarizability: 15.216787 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false