4-methoxy-3-(1H-pyrazol-1-ylmethyl)benzaldehyde

• ChemBase ID: 11655
• Molecular Formular: C12H12N2O2
• Molecular Mass: 216.23588
• Monoisotopic Mass: 216.08987763
• SMILES: c1(Cn2nccc2)c(ccc(c1)C=O)OC
• Canonical SMILES: COc1ccc(cc1Cn1cccn1)C=O
• InChI: InChI=1S/C12H12N2O2/c1-16-12-4-3-10(9-15)7-11(12)8-14-6-2-5-13-14/h2-7,9H,8H2,1H3
• InChIKey: KLYOPVOHCSPLEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-3-(1H-pyrazol-1-ylmethyl)benzaldehyde
• IUPAC Traditional name: 4-methoxy-3-(pyrazol-1-ylmethyl)benzaldehyde
• Synonyms: 4-Methoxy-3-pyrazol-1-ylmethyl-benzaldehyde; 4-methoxy-3-(1H-pyrazol-1-ylmethyl)benzaldehyde

Database IDs

• CAS Number: 436086-89-4
• MDL Number: MFCD03074493
• PubChem SID: 160974962
• PubChem CID: 795473

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6802871
• LogD (pH = 7.4): 1.6804085
• Log P: 1.68041
• Molar Refractivity: 72.6212 cm^3
• Polarizability: 22.903318 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.852

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%