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

• ChemBase ID: 285170
• Molecular Formular: C11H11N3O2
• Molecular Mass: 217.22394
• Monoisotopic Mass: 217.08512661
• SMILES: c1(c([nH]nc1C)N)c1cc2c(OCO2)cc1
• Canonical SMILES: Cc1n[nH]c(c1c1ccc2c(c1)OCO2)N
• InChI: InChI=1S/C11H11N3O2/c1-6-10(11(12)14-13-6)7-2-3-8-9(4-7)16-5-15-8/h2-4H,5H2,1H3,(H3,12,13,14)
• InChIKey: IZMYIGVFFWARST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11209119
• PubChem SID: 180670701
• PubChem CID: 43157843

CALCULATED PROPERTIES

• Acid pKa: 14.858154
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.91983235
• LogD (pH = 7.4): 0.93936896
• Log P: 0.93962383
• Molar Refractivity: 59.1937 cm^3
• Polarizability: 23.43749 Å^3
• Polar Surface Area: 73.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.967

Product Information

• Purity: 95%