3-(furan-2-yl)-4-methyl-1H-pyrazole

• ChemBase ID: 81240
• Molecular Formular: C8H8N2O
• Molecular Mass: 148.16192
• Monoisotopic Mass: 148.06366289
• SMILES: n1c(c2ccco2)c(c[nH]1)C
• Canonical SMILES: Cc1c[nH]nc1c1ccco1
• InChI: InChI=1S/C8H8N2O/c1-6-5-9-10-8(6)7-3-2-4-11-7/h2-5H,1H3,(H,9,10)
• InChIKey: QQYICHGCQZYYOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(furan-2-yl)-4-methyl-1H-pyrazole
• IUPAC Traditional name: 3-(furan-2-yl)-4-methyl-1H-pyrazole
• Synonyms: 3-(2-Furyl)-4-methyl-1H-pyrazole

Database IDs

• MDL Number: MFCD00099575
• PubChem SID: 162068359
• PubChem CID: 2777107

CALCULATED PROPERTIES

• Acid pKa: 15.421405
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.8841628
• LogD (pH = 7.4): 1.8841734
• Log P: 1.8841735
• Molar Refractivity: 41.9417 cm^3
• Polarizability: 16.730145 Å^3
• Polar Surface Area: 41.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true