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

• ChemBase ID: 284393
• Molecular Formular: C12H13N3O2
• Molecular Mass: 231.25052
• Monoisotopic Mass: 231.10077667
• SMILES: c1(c([nH]nc1CC)N)c1cc2c(OCO2)cc1
• Canonical SMILES: CCc1n[nH]c(c1c1ccc2c(c1)OCO2)N
• InChI: InChI=1S/C12H13N3O2/c1-2-8-11(12(13)15-14-8)7-3-4-9-10(5-7)17-6-16-9/h3-5H,2,6H2,1H3,(H3,13,14,15)
• InChIKey: HOIKFVDINPZEHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11105165
• PubChem SID: 180669924
• PubChem CID: 43157845

CALCULATED PROPERTIES

• Acid pKa: 14.803512
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6245688
• LogD (pH = 7.4): 1.6399599
• Log P: 1.6401597
• Molar Refractivity: 63.8206 cm^3
• Polarizability: 25.278797 Å^3
• Polar Surface Area: 73.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 97 - 99°C
• Hydrophobicity(logP): 1.496

Product Information

• Purity: 95%