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

• ChemBase ID: 60315
• Molecular Formular: C12H15N3O3
• Molecular Mass: 249.2658
• Monoisotopic Mass: 249.11134136
• SMILES: [nH]1c(cc(n1)N)c1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(cc(c1OC)OC)c1[nH]nc(c1)N
• InChI: InChI=1S/C12H15N3O3/c1-16-9-4-7(8-6-11(13)15-14-8)5-10(17-2)12(9)18-3/h4-6H,1-3H3,(H3,13,14,15)
• InChIKey: ZASLKPOJZFAGHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-5-amine; 5-(3,4,5-trimethoxyphenyl)-1H-pyrazol-3-amine
• IUPAC Traditional name: 5-(3,4,5-trimethoxyphenyl)-2H-pyrazol-3-amine; 5-(3,4,5-trimethoxyphenyl)-1H-pyrazol-3-amine
• Synonyms: 3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-5-amine; 5-(3,4,5-Trimethoxyphenyl)-1H-pyrazol-3-amine

Database IDs

• MDL Number: MFCD16039694; MFCD02664291
• PubChem SID: 162026056
• PubChem CID: 3692095

CALCULATED PROPERTIES

• Acid pKa: 15.161736
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.0934483
• LogD (pH = 7.4): 1.097801
• Log P: 1.0978568
• Molar Refractivity: 67.8529 cm^3
• Polarizability: 26.772076 Å^3
• Polar Surface Area: 82.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false