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

• ChemBase ID: 40427
• Molecular Formular: C12H14N2O2
• Molecular Mass: 218.25176
• Monoisotopic Mass: 218.1055277
• SMILES: c1(c2cc(c(cc2)OC)OC)c(n[nH]c1)C
• Canonical SMILES: COc1cc(ccc1OC)c1c[nH]nc1C
• InChI: InChI=1S/C12H14N2O2/c1-8-10(7-13-14-8)9-4-5-11(15-2)12(6-9)16-3/h4-7H,1-3H3,(H,13,14)
• InChIKey: YZJNMGYQMUUWQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00112345
• PubChem SID: 162045190
• PubChem CID: 2763486

CALCULATED PROPERTIES

• Acid pKa: 15.408386
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7398993
• LogD (pH = 7.4): 1.740673
• Log P: 1.7406828
• Molar Refractivity: 62.3995 cm^3
• Polarizability: 24.885803 Å^3
• Polar Surface Area: 47.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114 - 116 °C; 114-116°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%