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

• ChemBase ID: 14721
• Molecular Formular: C12H15N3O2
• Molecular Mass: 233.2664
• Monoisotopic Mass: 233.11642674
• SMILES: c1(c2cc(c(cc2)OC)OC)c(n[nH]c1N)C
• Canonical SMILES: COc1cc(ccc1OC)c1c(N)[nH]nc1C
• InChI: InChI=1S/C12H15N3O2/c1-7-11(12(13)15-14-7)8-4-5-9(16-2)10(6-8)17-3/h4-6H,1-3H3,(H3,13,14,15)
• InChIKey: XHRZFDDZHQRHFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00439266
• PubChem SID: 160978028
• PubChem CID: 680670

CALCULATED PROPERTIES

• Acid pKa: 14.872967
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.9812395
• LogD (pH = 7.4): 1.0007927
• Log P: 1.0010478
• Molar Refractivity: 66.3532 cm^3
• Polarizability: 26.01185 Å^3
• Polar Surface Area: 73.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.14874

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%