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

• ChemBase ID: 284302
• Molecular Formular: C13H15N3O2
• Molecular Mass: 245.2771
• Monoisotopic Mass: 245.11642674
• SMILES: c1(c(n(nc1CC)C)N)c1cc2c(OCO2)cc1
• Canonical SMILES: CCc1nn(c(c1c1ccc2c(c1)OCO2)N)C
• InChI: InChI=1S/C13H15N3O2/c1-3-9-12(13(14)16(2)15-9)8-4-5-10-11(6-8)18-7-17-10/h4-6H,3,7,14H2,1-2H3
• InChIKey: ARFCKSHPZNOBTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11209734
• PubChem SID: 180669833
• PubChem CID: 43158924

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7524416
• LogD (pH = 7.4): 1.7636905
• Log P: 1.7638358
• Molar Refractivity: 79.0366 cm^3
• Polarizability: 27.04005 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 154 - 156°C
• Hydrophobicity(logP): 2.372

Product Information

• Purity: 95%