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

• ChemBase ID: 124458
• Molecular Formular: C10H7FN4
• Molecular Mass: 202.1877832
• Monoisotopic Mass: 202.06547446
• SMILES: n1(c(c(cn1)C#N)N)c1cc(F)ccc1
• Canonical SMILES: N#Cc1cnn(c1N)c1cccc(c1)F
• InChI: InChI=1S/C10H7FN4/c11-8-2-1-3-9(4-8)15-10(13)7(5-12)6-14-15/h1-4,6H,13H2
• InChIKey: QMABEDHYXLYKEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162218811
• PubChem CID: 15698847

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3180814
• LogD (pH = 7.4): 1.3182256
• Log P: 1.3182275
• Molar Refractivity: 54.3114 cm^3
• Polarizability: 20.049366 Å^3
• Polar Surface Area: 67.63 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true