4-methoxy-3-[(4-methyl-1H-pyrazol-1-yl)methyl]benzaldehyde

• ChemBase ID: 33673
• Molecular Formular: C13H14N2O2
• Molecular Mass: 230.26246
• Monoisotopic Mass: 230.1055277
• SMILES: n1(ncc(c1)C)Cc1c(ccc(c1)C=O)OC
• Canonical SMILES: COc1ccc(cc1Cn1ncc(c1)C)C=O
• InChI: InChI=1S/C13H14N2O2/c1-10-6-14-15(7-10)8-12-5-11(9-16)3-4-13(12)17-2/h3-7,9H,8H2,1-2H3
• InChIKey: VWHMEHTYRMBOMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-3-[(4-methyl-1H-pyrazol-1-yl)methyl]benzaldehyde
• IUPAC Traditional name: 4-methoxy-3-[(4-methylpyrazol-1-yl)methyl]benzaldehyde
• Synonyms: 4-Methoxy-3-[(4-methyl-1H-pyrazol-1-yl)methyl]-benzaldehyde

Database IDs

• MDL Number: MFCD06801419
• PubChem SID: 160996980
• PubChem CID: 4380025

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1937191
• LogD (pH = 7.4): 2.19383
• Log P: 2.1938314
• Molar Refractivity: 77.6624 cm^3
• Polarizability: 24.665678 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