2-[5-amino-3-(2-methylfuran-3-yl)-1H-pyrazol-1-yl]ethan-1-ol

• ChemBase ID: 255987
• Molecular Formular: C10H13N3O2
• Molecular Mass: 207.22912
• Monoisotopic Mass: 207.10077667
• SMILES: c1(nn(c(c1)N)CCO)c1c(occ1)C
• Canonical SMILES: OCCn1nc(cc1N)c1ccoc1C
• InChI: InChI=1S/C10H13N3O2/c1-7-8(2-5-15-7)9-6-10(11)13(12-9)3-4-14/h2,5-6,14H,3-4,11H2,1H3
• InChIKey: SBLMWLKNPUCOPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-amino-3-(2-methylfuran-3-yl)-1H-pyrazol-1-yl]ethan-1-ol
• IUPAC Traditional name: 2-[5-amino-3-(2-methylfuran-3-yl)pyrazol-1-yl]ethanol
• Synonyms: 2-[5-amino-3-(2-methyl-3-furyl)-1H-pyrazol-1-yl]ethanol

Database IDs

• MDL Number: MFCD08445150
• PubChem SID: 164311897
• PubChem CID: 16228567

CALCULATED PROPERTIES

• Molar Refractivity: 67.6347 cm^3
• Polarizability: 22.0785 Å^3
• Polar Surface Area: 77.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 15.392834
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.34278584
• LogD (pH = 7.4): 0.34423295
• Log P: 0.34425145

PROPERTIES

Physical Property

• Melting Point: 128 - 130°C
• Hydrophobicity(logP): 0.253

Product Information

• Purity: 95%