4-(2H-1,3-benzodioxol-5-yl)-1H-pyrazol-5-amine

• ChemBase ID: 284433
• Molecular Formular: C10H9N3O2
• Molecular Mass: 203.19736
• Monoisotopic Mass: 203.06947654
• SMILES: c1(c([nH]nc1)N)c1cc2c(OCO2)cc1
• Canonical SMILES: Nc1[nH]ncc1c1ccc2c(c1)OCO2
• InChI: InChI=1S/C10H9N3O2/c11-10-7(4-12-13-10)6-1-2-8-9(3-6)15-5-14-8/h1-4H,5H2,(H3,11,12,13)
• InChIKey: ZPYHIMNEDDIXBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2H-1,3-benzodioxol-5-yl)-1H-pyrazol-5-amine
• IUPAC Traditional name: 4-(2H-1,3-benzodioxol-5-yl)-2H-pyrazol-3-amine
• Synonyms: 4-(2H-1,3-benzodioxol-5-yl)-1H-pyrazol-5-amine

Database IDs

• MDL Number: MFCD14657238
• PubChem SID: 180669964
• PubChem CID: 20867436

CALCULATED PROPERTIES

• Acid pKa: 14.063342
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.8059736
• LogD (pH = 7.4): 0.8082248
• Log P: 0.8082537
• Molar Refractivity: 54.6022 cm^3
• Polarizability: 21.676218 Å^3
• Polar Surface Area: 73.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 166 - 168°C
• Hydrophobicity(logP): 1.648

Product Information

• Purity: 95%