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

• ChemBase ID: 250523
• Molecular Formular: C16H22N4
• Molecular Mass: 270.37268
• Monoisotopic Mass: 270.18444672
• SMILES: c1(/N=C(/NC(C)C)\c2ccccc2)n(ncc1)C(C)C
• Canonical SMILES: CC(N/C(=N/c1ccnn1C(C)C)/c1ccccc1)C
• InChI: InChI=1S/C16H22N4/c1-12(2)18-16(14-8-6-5-7-9-14)19-15-10-11-17-20(15)13(3)4/h5-13H,1-4H3,(H,18,19)
• InChIKey: FSICAALNTQUDBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07366429
• PubChem SID: 164306433
• PubChem CID: 7131187

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5035443
• LogD (pH = 7.4): 1.6439174
• Log P: 3.2843378
• Molar Refractivity: 95.2702 cm^3
• Polarizability: 31.385065 Å^3
• Polar Surface Area: 42.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.182

Product Information

• Purity: 95%