5-amino-1-tert-butyl-3-(4-fluorophenyl)-1H-pyrazole-4-carbonitrile

• ChemBase ID: 40251
• Molecular Formular: C14H15FN4
• Molecular Mass: 258.2941032
• Monoisotopic Mass: 258.12807472
• SMILES: c1(c(n(nc1c1ccc(cc1)F)C(C)(C)C)N)C#N
• Canonical SMILES: N#Cc1c(nn(c1N)C(C)(C)C)c1ccc(cc1)F
• InChI: InChI=1S/C14H15FN4/c1-14(2,3)19-13(17)11(8-16)12(18-19)9-4-6-10(15)7-5-9/h4-7H,17H2,1-3H3
• InChIKey: VSMJGUHIVXQFGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-1-tert-butyl-3-(4-fluorophenyl)-1H-pyrazole-4-carbonitrile
• IUPAC Traditional name: 5-amino-1-tert-butyl-3-(4-fluorophenyl)pyrazole-4-carbonitrile
• Synonyms: 5-Amino-1-(tert-butyl)-3-(4-fluorophenyl)-1H-pyrazole-4-carbonitrile; 5-Amino-1-(tert-butyl)-3-(4-fluorophenyl)-1H-pyrazole-4-carbonitrile 97%

Database IDs

• CAS Number: 320422-34-2
• MDL Number: MFCD01568265
• PubChem SID: 162045014
• PubChem CID: 2737642

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7467809
• LogD (pH = 7.4): 2.7472978
• Log P: 2.7473044
• Molar Refractivity: 83.4229 cm^3
• Polarizability: 27.987144 Å^3
• Polar Surface Area: 67.63 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114 - 116 °C; 114-116°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%