1-[1-(3,4-dimethoxyphenyl)ethyl]-3-methyl-1H-pyrazol-5-amine

• ChemBase ID: 16770
• Molecular Formular: C14H19N3O2
• Molecular Mass: 261.31956
• Monoisotopic Mass: 261.14772686
• SMILES: c1(C(n2c(cc(n2)C)N)C)cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)C(n1nc(cc1N)C)C
• InChI: InChI=1S/C14H19N3O2/c1-9-7-14(15)17(16-9)10(2)11-5-6-12(18-3)13(8-11)19-4/h5-8,10H,15H2,1-4H3
• InChIKey: LLUFFXMDUSLIJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(3,4-dimethoxyphenyl)ethyl]-3-methyl-1H-pyrazol-5-amine
• IUPAC Traditional name: 2-[1-(3,4-dimethoxyphenyl)ethyl]-5-methylpyrazol-3-amine
• Synonyms: 2-[1-(3,4-Dimethoxy-phenyl)-ethyl]-5-methyl-2H-pyrazol-3-ylamine

Database IDs

• MDL Number: MFCD07186343
• PubChem SID: 160980077
• PubChem CID: 3154167

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5950145
• LogD (pH = 7.4): 1.6182424
• Log P: 1.6185467
• Molar Refractivity: 85.4644 cm^3
• Polarizability: 28.264177 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false