1-tert-butyl-N-(furan-2-ylmethyl)-5-methyl-1H-pyrazole-3-carboxamide

• ChemBase ID: 86881
• Molecular Formular: C14H19N3O2
• Molecular Mass: 261.31956
• Monoisotopic Mass: 261.14772686
• SMILES: n1c(cc(n1C(C)(C)C)C)C(=O)NCc1ccco1
• Canonical SMILES: O=C(c1nn(c(c1)C)C(C)(C)C)NCc1ccco1
• InChI: InChI=1S/C14H19N3O2/c1-10-8-12(16-17(10)14(2,3)4)13(18)15-9-11-6-5-7-19-11/h5-8H,9H2,1-4H3,(H,15,18)
• InChIKey: XGLKGBKVEPMFNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl-N-(furan-2-ylmethyl)-5-methyl-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: 1-tert-butyl-N-(furan-2-ylmethyl)-5-methylpyrazole-3-carboxamide
• Synonyms: 1-(tert-butyl)-N-(2-furylmethyl)-5-methyl-1H-pyrazole-3-carboxamide

Database IDs

• MDL Number: MFCD01765470
• PubChem SID: 162073997
• PubChem CID: 2800655

CALCULATED PROPERTIES

• H Donor: 1
• LogD (pH = 5.5): 1.8995099
• LogD (pH = 7.4): 1.8995131
• Log P: 1.8995132
• Molar Refractivity: 84.5233 cm^3
• Polarizability: 27.344053 Å^3
• Polar Surface Area: 60.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 14.006851
• H Acceptors: 2