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

• ChemBase ID: 272765
• Molecular Formular: C11H6FN5
• Molecular Mass: 227.1972432
• Monoisotopic Mass: 227.06072344
• SMILES: n1(nc(c(c1)C#N)N)c1c(cc(C#N)cc1)F
• Canonical SMILES: N#Cc1ccc(c(c1)F)n1nc(c(c1)C#N)N
• InChI: InChI=1S/C11H6FN5/c12-9-3-7(4-13)1-2-10(9)17-6-8(5-14)11(15)16-17/h1-3,6H,(H2,15,16)
• InChIKey: SYYVQHYAQNIJAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-(4-cyano-2-fluorophenyl)-1H-pyrazole-4-carbonitrile
• IUPAC Traditional name: 3-amino-1-(4-cyano-2-fluorophenyl)pyrazole-4-carbonitrile
• Synonyms: 3-amino-1-(4-cyano-2-fluorophenyl)-1H-pyrazole-4-carbonitrile

Database IDs

• MDL Number: MFCD18483187
• PubChem SID: 164328675
• PubChem CID: 52908203

CALCULATED PROPERTIES

• Acid pKa: 17.954851
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6791831
• LogD (pH = 7.4): 1.6794864
• Log P: 1.6794902
• Molar Refractivity: 61.0932 cm^3
• Polarizability: 21.902433 Å^3
• Polar Surface Area: 91.42 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 258 - 260°C
• Hydrophobicity(logP): 0.877

Product Information

• Purity: 95%