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

• ChemBase ID: 250432
• Molecular Formular: C16H19FN4
• Molecular Mass: 286.3472632
• Monoisotopic Mass: 286.15937485
• SMILES: c1(/N=C(/NC2CC2)\c2ccc(cc2)F)n(ncc1)C(C)C
• Canonical SMILES: Fc1ccc(cc1)/C(=N\c1ccnn1C(C)C)/NC1CC1
• InChI: InChI=1S/C16H19FN4/c1-11(2)21-15(9-10-18-21)20-16(19-14-7-8-14)12-3-5-13(17)6-4-12/h3-6,9-11,14H,7-8H2,1-2H3,(H,19,20)
• InChIKey: HERMRIKRSNJIOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-N-cyclopropyl-4-fluoro-N'-[1-(propan-2-yl)-1H-pyrazol-5-yl]benzene-1-carboximidamide
• IUPAC Traditional name: (E)-N-cyclopropyl-4-fluoro-N'-(2-isopropylpyrazol-3-yl)benzene-1-carboximidamide
• Synonyms: N-cyclopropyl-4-fluoro-N'-(1-isopropyl-1H-pyrazol-5-yl)benzenecarboximidamide

Database IDs

• MDL Number: MFCD07366404
• PubChem SID: 164306342
• PubChem CID: 7131088

CALCULATED PROPERTIES

• H Donor: 1
• LogD (pH = 5.5): 1.3433411
• LogD (pH = 7.4): 1.6926595
• Log P: 3.1192212
• Molar Refractivity: 93.5304 cm^3
• Polarizability: 30.303215 Å^3
• Polar Surface Area: 42.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 3

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.841

Product Information

• Purity: 95%