[5-(furan-2-yl)-1-methyl-1H-pyrazol-3-yl]methanol

• ChemBase ID: 92578
• Molecular Formular: C9H10N2O2
• Molecular Mass: 178.1879
• Monoisotopic Mass: 178.07422757
• SMILES: o1c(ccc1)c1cc(nn1C)CO
• Canonical SMILES: OCc1nn(c(c1)c1ccco1)C
• InChI: InChI=1S/C9H10N2O2/c1-11-8(5-7(6-12)10-11)9-3-2-4-13-9/h2-5,12H,6H2,1H3
• InChIKey: XKIFRVDOWHFUHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-(furan-2-yl)-1-methyl-1H-pyrazol-3-yl]methanol
• IUPAC Traditional name: [5-(furan-2-yl)-1-methylpyrazol-3-yl]methanol
• Synonyms: [5-(2-furyl)-1-methyl-1H-pyrazol-3-yl]methanol; [5-(Fur-2-yl)-1-methyl-1H-pyrazol-3-yl]methanol; 5-(Fur-2-yl)-3-(hydroxymethyl)-1-methyl-1H-pyrazole 97%

Database IDs

• CAS Number: 876728-41-5
• MDL Number: MFCD08271948
• PubChem SID: 162079276
• PubChem CID: 18525802

CALCULATED PROPERTIES

• Acid pKa: 13.967937
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.342695
• LogD (pH = 7.4): 0.34270093
• Log P: 0.34270114
• Molar Refractivity: 58.6597 cm^3
• Polarizability: 19.169056 Å^3
• Polar Surface Area: 51.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 43-48°C

Safety Information

• Storage Warning: Harmful

Product Information

• Purity: 95%