3-(2H-1,3-benzodioxol-5-yl)-1H-pyrazol-5-amine

• ChemBase ID: 44382
• Molecular Formular: C10H9N3O2
• Molecular Mass: 203.19736
• Monoisotopic Mass: 203.06947654
• SMILES: c1c(n[nH]c1N)c1cc2c(OCO2)cc1
• Canonical SMILES: Nc1[nH]nc(c1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C10H9N3O2/c11-10-4-7(12-13-10)6-1-2-8-9(3-6)15-5-14-8/h1-4H,5H2,(H3,11,12,13)
• InChIKey: AKOLIWNDJVYUDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2H-1,3-benzodioxol-5-yl)-1H-pyrazol-5-amine
• IUPAC Traditional name: 5-(2H-1,3-benzodioxol-5-yl)-2H-pyrazol-3-amine
• Synonyms: 3-(1,3-Benzodioxol-5-yl)-1H-pyrazol-5-amine

Database IDs

• MDL Number: MFCD08558239
• PubChem SID: 162049145
• PubChem CID: 19616634

CALCULATED PROPERTIES

• Acid pKa: 14.296557
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1892534
• LogD (pH = 7.4): 1.1940426
• Log P: 1.1941041
• Molar Refractivity: 54.2302 cm^3
• Polarizability: 21.676285 Å^3
• Polar Surface Area: 73.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 135 - 137 °C; 135-137°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%