3-tert-butyl-1-[(4-fluorophenyl)methyl]-1H-pyrazole-5-carbohydrazide

• ChemBase ID: 100326
• Molecular Formular: C15H19FN4O
• Molecular Mass: 290.3359632
• Monoisotopic Mass: 290.15428947
• SMILES: n1c(cc(n1Cc1ccc(cc1)F)C(=O)NN)C(C)(C)C
• Canonical SMILES: NNC(=O)c1cc(nn1Cc1ccc(cc1)F)C(C)(C)C
• InChI: InChI=1S/C15H19FN4O/c1-15(2,3)13-8-12(14(21)18-17)20(19-13)9-10-4-6-11(16)7-5-10/h4-8H,9,17H2,1-3H3,(H,18,21)
• InChIKey: OMYGSOKHINHYPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-tert-butyl-1-[(4-fluorophenyl)methyl]-1H-pyrazole-5-carbohydrazide
• IUPAC Traditional name: 5-tert-butyl-2-[(4-fluorophenyl)methyl]pyrazole-3-carbohydrazide
• Synonyms: 3-tert-Butyl-1-(4-fluorobenzyl)-1H-pyrazole-5-carboxylic acid hydrazide 97%

Database IDs

• MDL Number: MFCD01571307
• PubChem SID: 162087773
• PubChem CID: 2773449

CALCULATED PROPERTIES

• Acid pKa: 13.826772
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.6724672
• LogD (pH = 7.4): 2.673342
• Log P: 2.6733532
• Molar Refractivity: 91.5243 cm^3
• Polarizability: 29.724094 Å^3
• Polar Surface Area: 72.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 183-185°C

Safety Information

• Storage Warning: Irritant