3-(1-benzofuran-2-yl)-1H-pyrazol-5-amine

• ChemBase ID: 260858
• Molecular Formular: C11H9N3O
• Molecular Mass: 199.20866
• Monoisotopic Mass: 199.07456192
• SMILES: c1(c2oc3c(c2)cccc3)cc([nH]n1)N
• Canonical SMILES: Nc1[nH]nc(c1)c1cc2c(o1)cccc2
• InChI: InChI=1S/C11H9N3O/c12-11-6-8(13-14-11)10-5-7-3-1-2-4-9(7)15-10/h1-6H,(H3,12,13,14)
• InChIKey: ZXWKOPOBPGFCQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-benzofuran-2-yl)-1H-pyrazol-5-amine
• IUPAC Traditional name: 5-(1-benzofuran-2-yl)-2H-pyrazol-3-amine
• Synonyms: 3-(1-benzofuran-2-yl)-1H-pyrazol-5-amine

Database IDs

• MDL Number: MFCD09934965
• PubChem SID: 164316768
• PubChem CID: 24696319

CALCULATED PROPERTIES

• Acid pKa: 13.483556
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.649674
• LogD (pH = 7.4): 1.6499907
• Log P: 1.6499951
• Molar Refractivity: 57.1819 cm^3
• Polarizability: 23.65989 Å^3
• Polar Surface Area: 67.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124 - 126°C
• Hydrophobicity(logP): 2.732

Product Information

• Purity: 95%