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

• ChemBase ID: 43043
• Molecular Formular: C11H13N3O2
• Molecular Mass: 219.23982
• Monoisotopic Mass: 219.10077667
• SMILES: c1c(n[nH]c1N)c1cc(cc(c1)OC)OC
• Canonical SMILES: COc1cc(cc(c1)OC)c1cc([nH]n1)N
• InChI: InChI=1S/C11H13N3O2/c1-15-8-3-7(4-9(5-8)16-2)10-6-11(12)14-13-10/h3-6H,1-2H3,(H3,12,13,14)
• InChIKey: HXHHGVVGHUJKMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08443954
• PubChem SID: 162047806
• PubChem CID: 18526074

CALCULATED PROPERTIES

• Acid pKa: 14.204978
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2516978
• LogD (pH = 7.4): 1.2554796
• Log P: 1.255528
• Molar Refractivity: 61.3897 cm^3
• Polarizability: 24.251541 Å^3
• Polar Surface Area: 73.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 145 - 147 °C; 145-147°C

Safety Information

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

Product Information

• Purity: >95%