4-(3,4-dimethoxyphenyl)-1H-pyrazol-5-amine

• ChemBase ID: 61038
• Molecular Formular: C11H13N3O2
• Molecular Mass: 219.23982
• Monoisotopic Mass: 219.10077667
• SMILES: c1(c([nH]nc1)N)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)c1cn[nH]c1N
• InChI: InChI=1S/C11H13N3O2/c1-15-9-4-3-7(5-10(9)16-2)8-6-13-14-11(8)12/h3-6H,1-2H3,(H3,12,13,14)
• InChIKey: OZTPWGFELYCRFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3,4-dimethoxyphenyl)-1H-pyrazol-5-amine
• IUPAC Traditional name: 4-(3,4-dimethoxyphenyl)-2H-pyrazol-3-amine
• Synonyms: 4-(3,4-Dimethoxyphenyl)-1H-pyrazol-5-amine

Database IDs

• CAS Number: 278600-50-3
• MDL Number: MFCD00454937
• PubChem SID: 162026779
• PubChem CID: 737152

CALCULATED PROPERTIES

• Acid pKa: 14.078158
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.86739343
• LogD (pH = 7.4): 0.86964875
• Log P: 0.8696777
• Molar Refractivity: 61.7617 cm^3
• Polarizability: 24.249481 Å^3
• Polar Surface Area: 73.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 143-146 lit °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%