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

• ChemBase ID: 93865
• Molecular Formular: C10H7FN4
• Molecular Mass: 202.1877832
• Monoisotopic Mass: 202.06547446
• SMILES: n1(c2ccc(cc2)F)c(c(cn1)C#N)N
• Canonical SMILES: N#Cc1cnn(c1N)c1ccc(cc1)F
• InChI: InChI=1S/C10H7FN4/c11-8-1-3-9(4-2-8)15-10(13)7(5-12)6-14-15/h1-4,6H,13H2
• InChIKey: SZEJYPAPBGNEMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 51516-70-2
• MDL Number: MFCD00102729
• PubChem SID: 162080522
• PubChem CID: 688685

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.318081
• LogD (pH = 7.4): 1.3182256
• Log P: 1.3182275
• Molar Refractivity: 54.3114 cm^3
• Polarizability: 20.046946 Å^3
• Polar Surface Area: 67.63 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 164-165°C
• Hydrophobicity(logP): 1.525

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%