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

• ChemBase ID: 284910
• Molecular Formular: C15H13N3O3
• Molecular Mass: 283.28202
• Monoisotopic Mass: 283.09569129
• SMILES: c1(c(nn(c1N)C)c1cocc1)c1cc2c(OCO2)cc1
• Canonical SMILES: Cn1nc(c(c1N)c1ccc2c(c1)OCO2)c1cocc1
• InChI: InChI=1S/C15H13N3O3/c1-18-15(16)13(14(17-18)10-4-5-19-7-10)9-2-3-11-12(6-9)21-8-20-11/h2-7H,8,16H2,1H3
• InChIKey: CTDVOISYXIVQJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13468259
• PubChem SID: 180670441
• PubChem CID: 43158928

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.10441
• LogD (pH = 7.4): 2.1052403
• Log P: 2.105251
• Molar Refractivity: 87.0958 cm^3
• Polarizability: 31.262707 Å^3
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.548

Product Information

• Purity: 95%