(Z)-4-fluoro-N-methyl-N'-(3-methyl-1-phenyl-1H-pyrazol-5-yl)benzene-1-carboximidamide

• ChemBase ID: 250434
• Molecular Formular: C18H17FN4
• Molecular Mass: 308.3527832
• Monoisotopic Mass: 308.14372478
• SMILES: c1(n(nc(c1)C)c1ccccc1)/N=C(/c1ccc(cc1)F)\NC
• Canonical SMILES: CN/C(=N\c1cc(nn1c1ccccc1)C)/c1ccc(cc1)F
• InChI: InChI=1S/C18H17FN4/c1-13-12-17(23(22-13)16-6-4-3-5-7-16)21-18(20-2)14-8-10-15(19)11-9-14/h3-12H,1-2H3,(H,20,21)
• InChIKey: SHDACFGLZIXQGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (Z)-4-fluoro-N-methyl-N'-(3-methyl-1-phenyl-1H-pyrazol-5-yl)benzene-1-carboximidamide
• IUPAC Traditional name: (Z)-4-fluoro-N-methyl-N'-(5-methyl-2-phenylpyrazol-3-yl)benzene-1-carboximidamide
• Synonyms: 4-fluoro-N-methyl-N'-(3-methyl-1-phenyl-1H-pyrazol-5-yl)benzenecarboximidamide

Database IDs

• MDL Number: MFCD02708501
• PubChem SID: 164306344
• PubChem CID: 2322836

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9370884
• LogD (pH = 7.4): 2.8605847
• Log P: 3.6696024
• Molar Refractivity: 91.2016 cm^3
• Polarizability: 33.92516 Å^3
• Polar Surface Area: 42.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 227 - 228°C
• Hydrophobicity(logP): 4.857

Product Information

• Purity: 95%