(Z)-4-fluoro-N-methyl-N'-[1-(propan-2-yl)-1H-pyrazol-5-yl]benzene-1-carboximidamide

• ChemBase ID: 250431
• Molecular Formular: C14H17FN4
• Molecular Mass: 260.3099832
• Monoisotopic Mass: 260.14372478
• SMILES: c1(/N=C(/c2ccc(cc2)F)\NC)n(ncc1)C(C)C
• Canonical SMILES: CN/C(=N\c1ccnn1C(C)C)/c1ccc(cc1)F
• InChI: InChI=1S/C14H17FN4/c1-10(2)19-13(8-9-17-19)18-14(16-3)11-4-6-12(15)7-5-11/h4-10H,1-3H3,(H,16,18)
• InChIKey: GIKJWWIQTLRWEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (Z)-4-fluoro-N-methyl-N'-[1-(propan-2-yl)-1H-pyrazol-5-yl]benzene-1-carboximidamide
• IUPAC Traditional name: (Z)-4-fluoro-N'-(2-isopropylpyrazol-3-yl)-N-methylbenzene-1-carboximidamide
• Synonyms: 4-fluoro-N'-(1-isopropyl-1H-pyrazol-5-yl)-N-methylbenzenecarboximidamide

Database IDs

• MDL Number: MFCD07348575
• PubChem SID: 164306341
• PubChem CID: 7131087

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.87710935
• LogD (pH = 7.4): 1.2037282
• Log P: 2.6536567
• Molar Refractivity: 86.3192 cm^3
• Polarizability: 27.35081 Å^3
• Polar Surface Area: 42.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.487

Product Information

• Purity: 95%