3-(5-tert-butyl-2-methylfuran-3-yl)-1H-pyrazole-4-carbonitrile

• ChemBase ID: 86351
• Molecular Formular: C13H15N3O
• Molecular Mass: 229.2777
• Monoisotopic Mass: 229.12151212
• SMILES: o1c(c(c2n[nH]cc2C#N)cc1C(C)(C)C)C
• Canonical SMILES: N#Cc1c[nH]nc1c1cc(oc1C)C(C)(C)C
• InChI: InChI=1S/C13H15N3O/c1-8-10(5-11(17-8)13(2,3)4)12-9(6-14)7-15-16-12/h5,7H,1-4H3,(H,15,16)
• InChIKey: KJVCEHXCWNIOLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-tert-butyl-2-methylfuran-3-yl)-1H-pyrazole-4-carbonitrile
• IUPAC Traditional name: 3-(5-tert-butyl-2-methylfuran-3-yl)-1H-pyrazole-4-carbonitrile
• Synonyms: 3-[5-(tert-butyl)-2-methyl-3-furyl]-1H-pyrazole-4-carbonitrile

Database IDs

• MDL Number: MFCD01571247
• PubChem SID: 162073467
• PubChem CID: 2798554

CALCULATED PROPERTIES

• Acid pKa: 12.980068
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.971453
• LogD (pH = 7.4): 2.9714646
• Log P: 2.9714658
• Molar Refractivity: 66.4377 cm^3
• Polarizability: 25.849648 Å^3
• Polar Surface Area: 65.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true