3-(3,4-dimethoxyphenyl)-1H-pyrazole-4-carbaldehyde

• ChemBase ID: 25819
• Molecular Formular: C12H12N2O3
• Molecular Mass: 232.23528
• Monoisotopic Mass: 232.08479225
• SMILES: c1(c(n[nH]c1)c1cc(c(cc1)OC)OC)C=O
• Canonical SMILES: COc1cc(ccc1OC)c1n[nH]cc1C=O
• InChI: InChI=1S/C12H12N2O3/c1-16-10-4-3-8(5-11(10)17-2)12-9(7-15)6-13-14-12/h3-7H,1-2H3,(H,13,14)
• InChIKey: MVOHBLRFSWSWBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4-dimethoxyphenyl)-1H-pyrazole-4-carbaldehyde
• IUPAC Traditional name: 3-(3,4-dimethoxyphenyl)-1H-pyrazole-4-carbaldehyde
• Synonyms: 3-(3,4-Dimethoxyphenyl)-1H-pyrazole-4-carbaldehyde

Database IDs

• CAS Number: 350997-69-2
• MDL Number: MFCD05181533; MFCD01924091
• PubChem SID: 160989126
• PubChem CID: 776333

CALCULATED PROPERTIES

• Acid pKa: 12.7481575
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7076224
• LogD (pH = 7.4): 1.7074925
• Log P: 1.7076653
• Molar Refractivity: 64.02 cm^3
• Polarizability: 25.01836 Å^3
• Polar Surface Area: 64.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false