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

• ChemBase ID: 250380
• Molecular Formular: C16H20N4
• Molecular Mass: 268.3568
• Monoisotopic Mass: 268.16879666
• SMILES: c1(/N=C(/NC2CC2)\c2ccccc2)n(ncc1)C(C)C
• Canonical SMILES: CC(n1nccc1/N=C(\c1ccccc1)/NC1CC1)C
• InChI: InChI=1S/C16H20N4/c1-12(2)20-15(10-11-17-20)19-16(18-14-8-9-14)13-6-4-3-5-7-13/h3-7,10-12,14H,8-9H2,1-2H3,(H,18,19)
• InChIKey: VHEINCNYOCNYEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07366396
• PubChem SID: 164306290
• PubChem CID: 7131012

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1964194
• LogD (pH = 7.4): 1.3737288
• Log P: 2.9765193
• Molar Refractivity: 93.314 cm^3
• Polarizability: 30.651068 Å^3
• Polar Surface Area: 42.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.698

Product Information

• Purity: 95%