5-amino-1-(2-fluorophenyl)-3-methyl-1H-pyrazole-4-carbonitrile

• ChemBase ID: 290399
• Molecular Formular: C11H9FN4
• Molecular Mass: 216.2143632
• Monoisotopic Mass: 216.08112453
• SMILES: N#Cc1c(N)n(c2ccccc2F)nc1C
• Canonical SMILES: N#Cc1c(C)nn(c1N)c1ccccc1F
• InChI: InChI=1S/C11H9FN4/c1-7-8(6-13)11(14)16(15-7)10-5-3-2-4-9(10)12/h2-5H,14H2,1H3
• InChIKey: QNBKHEZBLNRZEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-1-(2-fluorophenyl)-3-methyl-1H-pyrazole-4-carbonitrile
• IUPAC Traditional name: 5-amino-1-(2-fluorophenyl)-3-methylpyrazole-4-carbonitrile
• Synonyms: 5-Amino-1-(2-fluorophenyl)-3-methyl-1H-pyrazole-4-carbonitrile

Database IDs

• CAS Number: 1072944-83-2
• PubChem SID: 180675930
• PubChem CID: 46738875

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4481311
• LogD (pH = 7.4): 1.4495791
• Log P: 1.4495977
• Molar Refractivity: 58.9029 cm^3
• Polarizability: 21.811447 Å^3
• Polar Surface Area: 67.63 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%