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

• ChemBase ID: 284407
• Molecular Formular: C14H10BrN3O3
• Molecular Mass: 348.1515
• Monoisotopic Mass: 346.9905532
• SMILES: c1(c(n[nH]c1N)c1oc(cc1)Br)c1cc2c(OCO2)cc1
• Canonical SMILES: Brc1ccc(o1)c1n[nH]c(c1c1ccc2c(c1)OCO2)N
• InChI: InChI=1S/C14H10BrN3O3/c15-11-4-3-9(21-11)13-12(14(16)18-17-13)7-1-2-8-10(5-7)20-6-19-8/h1-5H,6H2,(H3,16,17,18)
• InChIKey: IABONIMIMOHFNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13659753
• PubChem SID: 180669938
• PubChem CID: 43335455

CALCULATED PROPERTIES

• Acid pKa: 13.780608
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.3704965
• LogD (pH = 7.4): 2.3706815
• Log P: 2.3706841
• Molar Refractivity: 79.1621 cm^3
• Polarizability: 32.32378 Å^3
• Polar Surface Area: 86.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.423

Product Information

• Purity: 95%