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

• ChemBase ID: 18960
• Molecular Formular: C11H13N3O2
• Molecular Mass: 219.23982
• Monoisotopic Mass: 219.10077667
• SMILES: c1c(n[nH]c1N)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)c1n[nH]c(c1)N
• InChI: InChI=1S/C11H13N3O2/c1-15-9-4-3-7(5-10(9)16-2)8-6-11(12)14-13-8/h3-6H,1-2H3,(H3,12,13,14)
• InChIKey: UKCBIFQXFFDGHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 208519-08-8
• MDL Number: MFCD02664228
• PubChem SID: 160982267
• PubChem CID: 4358551

CALCULATED PROPERTIES

• Acid pKa: 14.304907
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2505774
• LogD (pH = 7.4): 1.2554653
• Log P: 1.255528
• Molar Refractivity: 61.3897 cm^3
• Polarizability: 24.249512 Å^3
• Polar Surface Area: 73.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 131 - 133 °C; 131-133°C

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%