2-(3-amino-1H-pyrazol-1-yl)-5-fluorobenzonitrile

• ChemBase ID: 248799
• Molecular Formular: C10H7FN4
• Molecular Mass: 202.1877832
• Monoisotopic Mass: 202.06547446
• SMILES: n1(nc(cc1)N)c1c(C#N)cc(cc1)F
• Canonical SMILES: N#Cc1cc(F)ccc1n1ccc(n1)N
• InChI: InChI=1S/C10H7FN4/c11-8-1-2-9(7(5-8)6-12)15-4-3-10(13)14-15/h1-5H,(H2,13,14)
• InChIKey: VFQMABBUQGBMGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-amino-1H-pyrazol-1-yl)-5-fluorobenzonitrile
• IUPAC Traditional name: 2-(3-aminopyrazol-1-yl)-5-fluorobenzonitrile
• Synonyms: 2-(3-amino-1H-pyrazol-1-yl)-5-fluorobenzonitrile

Database IDs

• MDL Number: MFCD18860318
• PubChem SID: 164304709
• PubChem CID: 63672797

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.821002
• LogD (pH = 7.4): 1.8233638
• Log P: 1.8233941
• Molar Refractivity: 55.3716 cm^3
• Polarizability: 20.04325 Å^3
• Polar Surface Area: 67.63 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 128 - 130°C
• Hydrophobicity(logP): 1.217

Product Information

• Purity: 95%