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

• ChemBase ID: 273444
• Molecular Formular: C15H13N3O3
• Molecular Mass: 283.28202
• Monoisotopic Mass: 283.09569129
• SMILES: c1(c(nn(c1N)C)c1occc1)c1cc2c(OCO2)cc1
• Canonical SMILES: Cn1nc(c(c1N)c1ccc2c(c1)OCO2)c1ccco1
• InChI: InChI=1S/C15H13N3O3/c1-18-15(16)13(14(17-18)11-3-2-6-19-11)9-4-5-10-12(7-9)21-8-20-10/h2-7H,8,16H2,1H3
• InChIKey: SDBOLLIGDZCIER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13660326
• PubChem SID: 164329354
• PubChem CID: 43336665

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0251093
• LogD (pH = 7.4): 2.0252502
• Log P: 2.025252
• Molar Refractivity: 86.9733 cm^3
• Polarizability: 31.27028 Å^3
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 140 - 142°C
• Hydrophobicity(logP): 2.758

Product Information

• Purity: 95%