1-(4-methoxyphenyl)-5-methyl-1H-pyrazole-4-carbaldehyde

• ChemBase ID: 83157
• Molecular Formular: C12H12N2O2
• Molecular Mass: 216.23588
• Monoisotopic Mass: 216.08987763
• SMILES: n1(c2ccc(cc2)OC)ncc(c1C)C=O
• Canonical SMILES: COc1ccc(cc1)n1ncc(c1C)C=O
• InChI: InChI=1S/C12H12N2O2/c1-9-10(8-15)7-13-14(9)11-3-5-12(16-2)6-4-11/h3-8H,1-2H3
• InChIKey: SYBPJZRAGTVHTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methoxyphenyl)-5-methyl-1H-pyrazole-4-carbaldehyde
• IUPAC Traditional name: 1-(4-methoxyphenyl)-5-methylpyrazole-4-carbaldehyde
• Synonyms: 1-(4-methoxyphenyl)-5-methyl-1H-pyrazole-4-carbaldehyde; 1-(4-Methoxyphenyl)-5-methyl-1H-pyrazole-4-carboxaldehyde; 1-(4-methoxyphenyl)-5-methyl-1H-pyrazole-4-carboxaldehyde

Database IDs

• CAS Number: 423768-44-9
• MDL Number: MFCD03407348
• PubChem SID: 162070276
• PubChem CID: 2779735

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8134263
• LogD (pH = 7.4): 1.8134563
• Log P: 1.8134568
• Molar Refractivity: 62.6166 cm^3
• Polarizability: 23.58009 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 75-80 °C

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C12H12N2O2

DETAILS

Sigma Aldrich - 732508

Packaging
250 mg in glass bottle