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

• ChemBase ID: 306749
• Molecular Formular: C11H10N2O2
• Molecular Mass: 202.2093
• Monoisotopic Mass: 202.07422757
• SMILES: n1(ncc(c1)C=O)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)C=O
• InChI: InChI=1S/C11H10N2O2/c1-15-11-5-3-2-4-10(11)13-7-9(8-14)6-12-13/h2-8H,1H3
• InChIKey: XMYPVLUGOKWAFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1013835-99-8
• MDL Number: MFCD09864239

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6138872
• LogD (pH = 7.4): 1.6138953
• Log P: 1.6138954
• Molar Refractivity: 57.4669 cm^3
• Polarizability: 21.824286 Å^3
• Polar Surface Area: 44.12 Å^2